1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide

C31H31BrN2Ni- — CID 20789300

IUPAC1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide
SMILESCc1cc(C)c(/N=C2C(=N/c3c(C)cc(C)cc3C)/c3cccc4cccc/2c34)c(C)c1.[CH3-].[Ni]Br
InChIInChI=1S/C30H28N2.CH3.BrH.Ni/c1-17-13-19(3)27(20(4)14-17)31-29-24-11-7-9-23-10-8-12-25(26(23)24)30(29)32-28-21(5)15-18(2)16-22(28)6;;;/h7-16H,1-6H3;1H3;1H;/q;-1;;+1/p-1/b31-29+,32-30+;;;
InChIKeyHQIXFTBFLKYMMB-NFSZIFMVSA-M
MW570.20 g/mol
LogP9.24
Rot. Bonds2

About 1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide

1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide (PubChem CID 20789300) has the molecular formula C31H31BrN2Ni- and a molecular weight of 570.20 g/mol. Its IUPAC name is 1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide.

Molecular Properties

Compound Name1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide
PubChem CID20789300
Molecular FormulaC31H31BrN2Ni-
Molecular Weight570.20 g/mol
Exact Mass568.10
IUPAC Name1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide
SMILESCc1cc(C)c(/N=C2C(=N/c3c(C)cc(C)cc3C)/c3cccc4cccc/2c34)c(C)c1.[CH3-].[Ni]Br
InChIInChI=1S/C30H28N2.CH3.BrH.Ni/c1-17-13-19(3)27(20(4)14-17)31-29-24-11-7-9-23-10-8-12-25(26(23)24)30(29)32-28-21(5)15-18(2)16-22(28)6;;;/h7-16H,1-6H3;1H3;1H;/q;-1;;+1/p-1/b31-29+,32-30+;;;
InChIKeyHQIXFTBFLKYMMB-NFSZIFMVSA-M
XLogP9.24
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.20
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 20789308
1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 132837350
1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
CID 102242944
tri(dmp-BIAN)Ga
CID 139168373
N-(2,4,6-trimethylphenyl)-2-(2,4,6-trimethylphenyl)imino-1H-acenaphthylen-1-amine
CID 71123585
1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel
CID 20789314
1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 102526185
1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine
CID 122229833
1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine
CID 11571495
bis(3,5-dimethylphenyl)-[2-[[2-(2-methyl-6-propan-2-ylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl]phosphanium;bis(3,5-dimethylphenyl)-[2-[[2-(2,4,6-trimethylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl]phosphanium;bis(dichloroiron)
CID 158673041
1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel
CID 18736437
2-N-[3,5-bis(trifluoromethyl)phenyl]-1-N-(3,5-dimethylphenyl)acenaphthylene-1,2-diimine
CID 24862441

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide?
The IUPAC name of 1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide (CID 20789300) is 1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide.
What is the SMILES notation for 1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide?
The canonical SMILES for 1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide is Cc1cc(C)c(/N=C2C(=N/c3c(C)cc(C)cc3C)/c3cccc4cccc/2c34)c(C)c1.[CH3-].[Ni]Br.
What is the InChIKey of 1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide?
The InChIKey is HQIXFTBFLKYMMB-NFSZIFMVSA-M. The full InChI is InChI=1S/C30H28N2.CH3.BrH.Ni/c1-17-13-19(3)27(20(4)14-17)31-29-24-11-7-9-23-10-8-12-25(26(23)24)30(29)32-28-21(5)15-18(2)16-22(28)6;;;/h7-16H,1-6H3;1H3;1H;/q;-1;;+1/p-1/b31-29+,32-30+;;;.
What are the key properties of 1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide?
1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide has a molecular weight of 570.20 g/mol, XLogP of 9.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide is sourced from PubChem (CID 20789300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).