bis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene

C74H92N2Ni — CID 139127962

IUPACbis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene
SMILESCC(C)c1cccc(C(C)C)c1-c1cccc(-c2c(C(C)C)cccc2C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1-c1cccc(-c2c(C(C)C)cccc2C(C)C)c1[NH-].Cc1ccccc1.Cc1ccccc1.[Ni+2]
InChIInChI=1S/2C30H38N.2C7H8.Ni/c2*1-18(2)22-12-9-13-23(19(3)4)28(22)26-16-11-17-27(30(26)31)29-24(20(5)6)14-10-15-25(29)21(7)8;2*1-7-5-3-2-4-6-7;/h2*9-21,31H,1-8H3;2*2-6H,1H3;/q2*-1;;;+2
InChIKeyUTJQJOJMHPEPKT-UHFFFAOYSA-N
MW1068.26 g/mol
LogP24.38
Rot. Bonds12

About bis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene

bis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene (PubChem CID 139127962) has the molecular formula C74H92N2Ni and a molecular weight of 1068.26 g/mol. Its IUPAC name is bis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene.

Molecular Properties

Compound Namebis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene
PubChem CID139127962
Molecular FormulaC74H92N2Ni
Molecular Weight1068.26 g/mol
Exact Mass1066.66
IUPAC Namebis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene
SMILESCC(C)c1cccc(C(C)C)c1-c1cccc(-c2c(C(C)C)cccc2C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1-c1cccc(-c2c(C(C)C)cccc2C(C)C)c1[NH-].Cc1ccccc1.Cc1ccccc1.[Ni+2]
InChIInChI=1S/2C30H38N.2C7H8.Ni/c2*1-18(2)22-12-9-13-23(19(3)4)28(22)26-16-11-17-27(30(26)31)29-24(20(5)6)14-10-15-25(29)21(7)8;2*1-7-5-3-2-4-6-7;/h2*9-21,31H,1-8H3;2*2-6H,1H3;/q2*-1;;;+2
InChIKeyUTJQJOJMHPEPKT-UHFFFAOYSA-N
XLogP24.38
TPSA47.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.26
LogP ≤ 524.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of bis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene?
The IUPAC name of bis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene (CID 139127962) is bis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene.
What is the SMILES notation for bis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene?
The canonical SMILES for bis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene is CC(C)c1cccc(C(C)C)c1-c1cccc(-c2c(C(C)C)cccc2C(C)C)c1[NH-].CC(C)c1cccc(C(C)C)c1-c1cccc(-c2c(C(C)C)cccc2C(C)C)c1[NH-].Cc1ccccc1.Cc1ccccc1.[Ni+2].
What is the InChIKey of bis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene?
The InChIKey is UTJQJOJMHPEPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H38N.2C7H8.Ni/c2*1-18(2)22-12-9-13-23(19(3)4)28(22)26-16-11-17-27(30(26)31)29-24(20(5)6)14-10-15-25(29)21(7)8;2*1-7-5-3-2-4-6-7;/h2*9-21,31H,1-8H3;2*2-6H,1H3;/q2*-1;;;+2.
What are the key properties of bis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene?
bis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene has a molecular weight of 1068.26 g/mol, XLogP of 24.38, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]azanide);nickel(2+);toluene is sourced from PubChem (CID 139127962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).