1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole

C37H44N2 — CID 144936169

IUPAC1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole
SMILESCCCC(C)(CC)c1ccc(C(C)(C)C)cc1N1c2ccccc2N(c2ccccc2-c2ccccc2)C1C
InChIInChI=1S/C37H44N2/c1-8-25-37(7,9-2)31-24-23-29(36(4,5)6)26-35(31)39-27(3)38(33-21-15-16-22-34(33)39)32-20-14-13-19-30(32)28-17-11-10-12-18-28/h10-24,26-27H,8-9,25H2,1-7H3
InChIKeyANUZJDLHOXFNIW-UHFFFAOYSA-N
MW516.77 g/mol
LogP10.75
Rot. Bonds7

About 1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole

1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole (PubChem CID 144936169) has the molecular formula C37H44N2 and a molecular weight of 516.77 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole.

Molecular Properties

Compound Name1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole
PubChem CID144936169
Molecular FormulaC37H44N2
Molecular Weight516.77 g/mol
Exact Mass516.35
IUPAC Name1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole
SMILESCCCC(C)(CC)c1ccc(C(C)(C)C)cc1N1c2ccccc2N(c2ccccc2-c2ccccc2)C1C
InChIInChI=1S/C37H44N2/c1-8-25-37(7,9-2)31-24-23-29(36(4,5)6)26-35(31)39-27(3)38(33-21-15-16-22-34(33)39)32-20-14-13-19-30(32)28-17-11-10-12-18-28/h10-24,26-27H,8-9,25H2,1-7H3
InChIKeyANUZJDLHOXFNIW-UHFFFAOYSA-N
XLogP10.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1,2-dimethyl-3-[2-(3-methylheptan-3-yl)phenyl]-2H-benzimidazole
CID 134524763
1,4-ditert-butyl-2-(2-phenylphenyl)benzene
CID 174563257
4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167359720
1-(2-tert-butylphenyl)-2-methyl-3-phenyl-2H-benzimidazole;fluoromethane
CID 144644292
4-tert-butyl-1,2-diphenylbenzene;sulfane
CID 174786417
4-tert-butyl-18-(2-tert-butylphenyl)-11-phenyl-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171444258
9-tert-butyl-1-phenylphenanthrene
CID 166007758
1-(4-tert-butyl-2-phenylphenyl)pyrrolidine
CID 168512270
3-(3,6-ditert-butylcarbazol-9-yl)-4-(7-methyltridecan-7-yl)-5,9-diphenylcarbazole
CID 167289260
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 158286502
11-tert-butyl-5,17-bis(2,4-ditert-butylphenyl)-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171611452
13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene
CID 165079074

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole?
The IUPAC name of 1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole (CID 144936169) is 1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole.
What is the SMILES notation for 1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole?
The canonical SMILES for 1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole is CCCC(C)(CC)c1ccc(C(C)(C)C)cc1N1c2ccccc2N(c2ccccc2-c2ccccc2)C1C.
What is the InChIKey of 1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole?
The InChIKey is ANUZJDLHOXFNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2/c1-8-25-37(7,9-2)31-24-23-29(36(4,5)6)26-35(31)39-27(3)38(33-21-15-16-22-34(33)39)32-20-14-13-19-30(32)28-17-11-10-12-18-28/h10-24,26-27H,8-9,25H2,1-7H3.
What are the key properties of 1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole?
1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole has a molecular weight of 516.77 g/mol, XLogP of 10.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-(3-methylhexan-3-yl)phenyl]-2-methyl-3-(2-phenylphenyl)-2H-benzimidazole is sourced from PubChem (CID 144936169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).