bis((NE)-N-[1-(4-bromophenyl)ethylidene]hydroxylamine);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole

C40H38Br2N6O2 — CID 139145637

IUPACbis((NE)-N-[1-(4-bromophenyl)ethylidene]hydroxylamine);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
SMILESC/C(=N\O)c1ccc(Br)cc1.C/C(=N\O)c1ccc(Br)cc1.Cc1nc2ccccc2n1Cc1ccc(Cn2c(C)nc3ccccc32)cc1
InChIInChI=1S/C24H22N4.2C8H8BrNO/c1-17-25-21-7-3-5-9-23(21)27(17)15-19-11-13-20(14-12-19)16-28-18(2)26-22-8-4-6-10-24(22)28;2*1-6(10-11)7-2-4-8(9)5-3-7/h3-14H,15-16H2,1-2H3;2*2-5,11H,1H3/b;2*10-6+
InChIKeyPBOONXDBSPCUAZ-WDOPILHBSA-N
MW794.59 g/mol
LogP10.39
Rot. Bonds6

About bis((NE)-N-[1-(4-bromophenyl)ethylidene]hydroxylamine);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole

bis((NE)-N-[1-(4-bromophenyl)ethylidene]hydroxylamine);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole (PubChem CID 139145637) has the molecular formula C40H38Br2N6O2 and a molecular weight of 794.59 g/mol. Its IUPAC name is bis((NE)-N-[1-(4-bromophenyl)ethylidene]hydroxylamine);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole.

Molecular Properties

Compound Namebis((NE)-N-[1-(4-bromophenyl)ethylidene]hydroxylamine);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
PubChem CID139145637
Molecular FormulaC40H38Br2N6O2
Molecular Weight794.59 g/mol
Exact Mass792.14
IUPAC Namebis((NE)-N-[1-(4-bromophenyl)ethylidene]hydroxylamine);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
SMILESC/C(=N\O)c1ccc(Br)cc1.C/C(=N\O)c1ccc(Br)cc1.Cc1nc2ccccc2n1Cc1ccc(Cn2c(C)nc3ccccc32)cc1
InChIInChI=1S/C24H22N4.2C8H8BrNO/c1-17-25-21-7-3-5-9-23(21)27(17)15-19-11-13-20(14-12-19)16-28-18(2)26-22-8-4-6-10-24(22)28;2*1-6(10-11)7-2-4-8(9)5-3-7/h3-14H,15-16H2,1-2H3;2*2-5,11H,1H3/b;2*10-6+
InChIKeyPBOONXDBSPCUAZ-WDOPILHBSA-N
XLogP10.39
TPSA100.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.59
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-Bromophenyl)methyl]-2-methylbenzimidazole
CID 743662
Benzimidazolium, tris(1-dodecyl-3-methyl-2-phenyl-, ferricyanide
CID 81692
mGluR2 modulator 4
CID 162657401
2-[(E)-2-(4-bromophenyl)ethenyl]-1-methylbenzimidazole
CID 44423965
Pyrimido(1,2-a)benzimidazole, 1,4-dihydro-2-(4-bromophenyl)-4-phenyl-
CID 3074969
1-[(4-Bromophenyl)methyl]-2-{[4-(2-methylpropyl)phenyl]ethyl}benzimidazole
CID 16433103
3-[2-[(4-bromophenyl)methyl]-6-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 44456069
2-[(4-Bromophenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazole
CID 44456379
3-[2-[(4-bromophenyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 44456855
1-[(3-Bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride
CID 72206441
1-[(2-Bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride
CID 72206444
1-[(4-Bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride
CID 90665000

Frequently Asked Questions

What is the IUPAC name of bis((NE)-N-[1-(4-bromophenyl)ethylidene]hydroxylamine);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole?
The IUPAC name of bis((NE)-N-[1-(4-bromophenyl)ethylidene]hydroxylamine);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole (CID 139145637) is bis((NE)-N-[1-(4-bromophenyl)ethylidene]hydroxylamine);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole.
What is the SMILES notation for bis((NE)-N-[1-(4-bromophenyl)ethylidene]hydroxylamine);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole?
The canonical SMILES for bis((NE)-N-[1-(4-bromophenyl)ethylidene]hydroxylamine);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole is C/C(=N\O)c1ccc(Br)cc1.C/C(=N\O)c1ccc(Br)cc1.Cc1nc2ccccc2n1Cc1ccc(Cn2c(C)nc3ccccc32)cc1.
What is the InChIKey of bis((NE)-N-[1-(4-bromophenyl)ethylidene]hydroxylamine);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole?
The InChIKey is PBOONXDBSPCUAZ-WDOPILHBSA-N. The full InChI is InChI=1S/C24H22N4.2C8H8BrNO/c1-17-25-21-7-3-5-9-23(21)27(17)15-19-11-13-20(14-12-19)16-28-18(2)26-22-8-4-6-10-24(22)28;2*1-6(10-11)7-2-4-8(9)5-3-7/h3-14H,15-16H2,1-2H3;2*2-5,11H,1H3/b;2*10-6+.
What are the key properties of bis((NE)-N-[1-(4-bromophenyl)ethylidene]hydroxylamine);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole?
bis((NE)-N-[1-(4-bromophenyl)ethylidene]hydroxylamine);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole has a molecular weight of 794.59 g/mol, XLogP of 10.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((NE)-N-[1-(4-bromophenyl)ethylidene]hydroxylamine);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole is sourced from PubChem (CID 139145637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).