1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel

C56H48Br2N2Ni — CID 139240965

IUPAC1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel
SMILESBr[Ni]Br.CCCCc1cc(-c2ccccc2)c(/N=C2C(=N/c3c(-c4ccccc4)cc(CCCC)cc3-c3ccccc3)/c3cccc4cccc/2c34)c(-c2ccccc2)c1
InChIInChI=1S/C56H48N2.2BrH.Ni/c1-3-5-21-39-35-48(41-23-11-7-12-24-41)53(49(36-39)42-25-13-8-14-26-42)57-55-46-33-19-31-45-32-20-34-47(52(45)46)56(55)58-54-50(43-27-15-9-16-28-43)37-40(22-6-4-2)38-51(54)44-29-17-10-18-30-44;;;/h7-20,23-38H,3-6,21-22H2,1-2H3;2*1H;/q;;;+2/p-2/b57-55+,58-56+;;;
InChIKeySXZOUPCUGHLDHB-HXZYNKONSA-L
MW967.52 g/mol
LogP17.14
Rot. Bonds12

About 1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel

1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel (PubChem CID 139240965) has the molecular formula C56H48Br2N2Ni and a molecular weight of 967.52 g/mol. Its IUPAC name is 1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel.

Molecular Properties

Compound Name1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel
PubChem CID139240965
Molecular FormulaC56H48Br2N2Ni
Molecular Weight967.52 g/mol
Exact Mass964.15
IUPAC Name1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel
SMILESBr[Ni]Br.CCCCc1cc(-c2ccccc2)c(/N=C2C(=N/c3c(-c4ccccc4)cc(CCCC)cc3-c3ccccc3)/c3cccc4cccc/2c34)c(-c2ccccc2)c1
InChIInChI=1S/C56H48N2.2BrH.Ni/c1-3-5-21-39-35-48(41-23-11-7-12-24-41)53(49(36-39)42-25-13-8-14-26-42)57-55-46-33-19-31-45-32-20-34-47(52(45)46)56(55)58-54-50(43-27-15-9-16-28-43)37-40(22-6-4-2)38-51(54)44-29-17-10-18-30-44;;;/h7-20,23-38H,3-6,21-22H2,1-2H3;2*1H;/q;;;+2/p-2/b57-55+,58-56+;;;
InChIKeySXZOUPCUGHLDHB-HXZYNKONSA-L
XLogP17.14
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.52
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel
CID 18736437
2,5-dibutyl-3-phenylphenol
CID 122215941
2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine
CID 177394081
1-N,2-N-bis(2,4,6-trimethylphenyl)acenaphthylene-1,2-diimine;bromonickel;carbanide
CID 20789300
1-naphthalen-1-yl-3-pentylnaphthalene
CID 23002709
2-butyl-4-phenyl-9H-carbazole
CID 71762272
1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 20789308
(2-butylfluoren-9-ylidene)hydrazine
CID 162724220
4-butyl-2-(3-fluorophenyl)-1-phenylbenzene
CID 67893585
2-octylazulene
CID 101406191
1-butyl-2-(3-butylphenyl)benzene
CID 142022154
2-[6-butyl-4-(3-phenylphenyl)-1,3-benzothiazol-2-yl]aniline
CID 138712126

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel?
The IUPAC name of 1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel (CID 139240965) is 1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel.
What is the SMILES notation for 1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel?
The canonical SMILES for 1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel is Br[Ni]Br.CCCCc1cc(-c2ccccc2)c(/N=C2C(=N/c3c(-c4ccccc4)cc(CCCC)cc3-c3ccccc3)/c3cccc4cccc/2c34)c(-c2ccccc2)c1.
What is the InChIKey of 1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel?
The InChIKey is SXZOUPCUGHLDHB-HXZYNKONSA-L. The full InChI is InChI=1S/C56H48N2.2BrH.Ni/c1-3-5-21-39-35-48(41-23-11-7-12-24-41)53(49(36-39)42-25-13-8-14-26-42)57-55-46-33-19-31-45-32-20-34-47(52(45)46)56(55)58-54-50(43-27-15-9-16-28-43)37-40(22-6-4-2)38-51(54)44-29-17-10-18-30-44;;;/h7-20,23-38H,3-6,21-22H2,1-2H3;2*1H;/q;;;+2/p-2/b57-55+,58-56+;;;.
What are the key properties of 1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel?
1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel has a molecular weight of 967.52 g/mol, XLogP of 17.14, 12 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(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel is sourced from PubChem (CID 139240965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).