InChI=1/2C32H50N3.2Mg/c2*1-20(2)26-15-13-16-27(21(3)4)30(26)33-19-34(32(33)35(24(9)10)25(11)12)31-28(22(5)6)17-14-18-29(31)23(7)8;;/h2*13-25,32H,1-12H3;;/rC64H100Mg2N6/c1-37(2)49-29-25-30-50(38(3)4)57(49)69-61(70(63(69)67(45(17)18)46(19)20)58-51(39(5)6)31-26-32-52(58)40(7)8)65-66-62-71(59-53(41(9)10)33-27-34-54(59)42(11)12)64(68(47(21)22)48(23)24)72(62)60-55(43(13)14)35-28-36-56(60)44(15)16/h25-48,61-64H,1-24H3

1 hit(s) found in 1.98 seconds
Search term: C64H100Mg2N6
Found by empirical formula

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Inherent Properties, Identifiers and References

ChemSpider ID:	20581462
Empirical Formula:	C₆₄H₁₀₀Mg₂N₆
Molecular Weight:	1002.129
Nominal Mass:	1000 Da
Average Mass:	1002.129 Da
Monoisotopic Mass:	1000.771031 Da

Systematic Name:

SMILES:

CC(C)c1cccc(C(C)C)c1N6C(N(C(C)C)C(C)C)N(c2c(cccc2C(C)C)C(C)C)C6[Mg][Mg]C4N(C(N(C(C)C)C(C)C)N4c3c(cccc3C(C)C)C(C)C)c5c(cccc5C(C)C)C(C)C

InChI:

InChI=1/2C32H50N3.2Mg/c2*1-20(2)26-15-13-16-27(21(3)4)30(26)33-19-34(32(33)35(24(9)10)25(11)12)31-28(22(5)6)17-14-18-29(31)23(7)8;;/h2*13-25,32H,1-12H3;;/rC64H100Mg2N6/c1-37(2)49-29-25-30-50(38(3)4)57(49)69-61(70(63(69)67(45(17)18)46(19)20)58-51(39(5)6)31-26-32-52(58)40(7)8)65-66-62-71(59-53(41(9)10)33-27-34-54(59)42(11)12)64(68(47(21)22)48(23)24)72(62)60-55(43(13)14)35-28-36-56(60)44(15)16/h25-48,61-64H,1-24H3

InChIKey:

HWUVULZEVGBWLA-AFPNMXSCAW

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Supplemental Information

Description

The results of x-ray crystallographic and theoretical studies are consistent with central Mg 2+2 units that have single, covalent magnesium-magnesium bonding interactions with 2.8508 ± 0.0012 (standard deviation) and 2.8457 ± 0.0008 angstrom bond lengths, respectively, and predominantly ionic interactions with the anionic ligands (L)

Tags

Mg(i) compound

Rare Mg-Mg bond

Links & References

Shaun P. Green, Cameron Jones, Andreas Stasch. Stable Magnesium(I) Compounds with Mg-Mg Bonds, Science 14 December 2007

[DOI: DOI:10.1126/science.1150856]

Names and Synonyms

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bis[4-(diisopropylamino)-1,3-bis(2,6-diisopropylphenyl)-1,3-diazetidin-2-yl]dimagnesium(Mg-Mg)

magnesium, bis[4-[bis(1-methylethyl)amino]-1,3-bis[2,6-bis(1-methylethyl)phenyl]-1,3-diazetidin-2-yl]di-, (Mg-Mg)

Predicted Properties

LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	6	#H bond donors:	0
#Freely Rotating Bonds:	21	Polar Surface Area:	19.44 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C