2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole

C36H34N8 — CID 54237779

IUPAC2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
SMILESCCCCc1nc2c(C)cc(-c3nc4ccccc4n3C3CC3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C36H34N8/c1-3-4-13-33-38-34-23(2)20-26(36-37-30-11-7-8-12-31(30)44(36)27-18-19-27)21-32(34)43(33)22-24-14-16-25(17-15-24)28-9-5-6-10-29(28)35-39-41-42-40-35/h5-12,14-17,20-21,27H,3-4,13,18-19,22H2,1-2H3,(H,39,40,41,42)
InChIKeyQNUIDYVKPLVQGV-UHFFFAOYSA-N
MW578.72 g/mol
LogP7.93
Rot. Bonds9

About 2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole

2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole (PubChem CID 54237779) has the molecular formula C36H34N8 and a molecular weight of 578.72 g/mol. Its IUPAC name is 2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
PubChem CID54237779
Molecular FormulaC36H34N8
Molecular Weight578.72 g/mol
Exact Mass578.29
IUPAC Name2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
SMILESCCCCc1nc2c(C)cc(-c3nc4ccccc4n3C3CC3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C36H34N8/c1-3-4-13-33-38-34-23(2)20-26(36-37-30-11-7-8-12-31(30)44(36)27-18-19-27)21-32(34)43(33)22-24-14-16-25(17-15-24)28-9-5-6-10-29(28)35-39-41-42-40-35/h5-12,14-17,20-21,27H,3-4,13,18-19,22H2,1-2H3,(H,39,40,41,42)
InChIKeyQNUIDYVKPLVQGV-UHFFFAOYSA-N
XLogP7.93
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-2-propyl-6-pyridin-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 10480536
7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 68722341
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole-6-carbaldehyde
CID 139628404
2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 19010870
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87552210
2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-ol
CID 15069399
[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazol-6-yl]methanol
CID 139628390
2-butyl-6-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine
CID 10414314
2-ethyl-4-methyl-6-[1-(3-piperidin-1-ylpropyl)imidazol-4-yl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 19964877
2-butyl-N-(2-hydroxycyclohexyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 15661987
2-butyl-4,7-bis(iodomethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 20604726

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?
The IUPAC name of 2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole (CID 54237779) is 2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole.
What is the SMILES notation for 2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?
The canonical SMILES for 2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole is CCCCc1nc2c(C)cc(-c3nc4ccccc4n3C3CC3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?
The InChIKey is QNUIDYVKPLVQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8/c1-3-4-13-33-38-34-23(2)20-26(36-37-30-11-7-8-12-31(30)44(36)27-18-19-27)21-32(34)43(33)22-24-14-16-25(17-15-24)28-9-5-6-10-29(28)35-39-41-42-40-35/h5-12,14-17,20-21,27H,3-4,13,18-19,22H2,1-2H3,(H,39,40,41,42).
What are the key properties of 2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole?
2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole has a molecular weight of 578.72 g/mol, XLogP of 7.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(1-cyclopropylbenzimidazol-2-yl)-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole is sourced from PubChem (CID 54237779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).