5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile

C39H32BrN5 — CID 174463529

IUPAC5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile
SMILESCCCc1nc2c(C)cc(-c3nc4cc(Br)ccc4n3Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2)c(C#N)c1
InChIInChI=1S/C39H32BrN5/c1-3-10-37-43-38-26(2)19-30(39-42-34-22-32(40)16-18-35(34)45(39)24-27-11-6-4-7-12-27)21-36(38)44(37)25-28-15-17-33(31(20-28)23-41)29-13-8-5-9-14-29/h4-9,11-22H,3,10,24-25H2,1-2H3
InChIKeyKGMVMSJIZXSTAG-UHFFFAOYSA-N
MW650.62 g/mol
LogP9.71
Rot. Bonds8

About 5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile

5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile (PubChem CID 174463529) has the molecular formula C39H32BrN5 and a molecular weight of 650.62 g/mol. Its IUPAC name is 5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile.

Molecular Properties

Compound Name5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile
PubChem CID174463529
Molecular FormulaC39H32BrN5
Molecular Weight650.62 g/mol
Exact Mass649.18
IUPAC Name5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile
SMILESCCCc1nc2c(C)cc(-c3nc4cc(Br)ccc4n3Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2)c(C#N)c1
InChIInChI=1S/C39H32BrN5/c1-3-10-37-43-38-26(2)19-30(39-42-34-22-32(40)16-18-35(34)45(39)24-27-11-6-4-7-12-27)21-36(38)44(37)25-28-15-17-33(31(20-28)23-41)29-13-8-5-9-14-29/h4-9,11-22H,3,10,24-25H2,1-2H3
InChIKeyKGMVMSJIZXSTAG-UHFFFAOYSA-N
XLogP9.71
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.62
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-cyanophenyl)-5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]benzonitrile
CID 68741725
2-[4-[[4-methyl-6-(5-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 11191177
2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 54457601
2-[4-[[2-ethyl-6-(5-fluoro-1-methylbenzimidazol-2-yl)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19964827
N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 57157802
5-[(2-butylimidazo[4,5-c]pyridin-3-yl)methyl]-2-phenylbenzonitrile
CID 67941598
4-[4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]pyridine-3-carbonitrile
CID 19889372
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzaldehyde
CID 15295804
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;hydrobromide
CID 11956639
1-[2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl]ethanone
CID 59256856
2-[4-[[4-methyl-6-(3-methylimidazo[4,5-b]pyridin-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 58153861
CID 174855480
CID 174855480

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile?
The IUPAC name of 5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile (CID 174463529) is 5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile.
What is the SMILES notation for 5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile?
The canonical SMILES for 5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile is CCCc1nc2c(C)cc(-c3nc4cc(Br)ccc4n3Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2)c(C#N)c1.
What is the InChIKey of 5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile?
The InChIKey is KGMVMSJIZXSTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BrN5/c1-3-10-37-43-38-26(2)19-30(39-42-34-22-32(40)16-18-35(34)45(39)24-27-11-6-4-7-12-27)21-36(38)44(37)25-28-15-17-33(31(20-28)23-41)29-13-8-5-9-14-29/h4-9,11-22H,3,10,24-25H2,1-2H3.
What are the key properties of 5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile?
5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile has a molecular weight of 650.62 g/mol, XLogP of 9.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(1-benzyl-5-bromobenzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzonitrile is sourced from PubChem (CID 174463529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).