1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-2H-benzimidazole

C42H54N4 — CID 165377419

IUPAC1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-2H-benzimidazole
SMILESCc1cc2c(cc1C)N(c1ccc(C(C)(C)C)cc1)CN2CCCCN1CN(c2ccc(C(C)(C)C)cc2)c2cc(C)c(C)cc21
InChIInChI=1S/C42H54N4/c1-29-23-37-39(25-31(29)3)45(35-17-13-33(14-18-35)41(5,6)7)27-43(37)21-11-12-22-44-28-46(40-26-32(4)30(2)24-38(40)44)36-19-15-34(16-20-36)42(8,9)10/h13-20,23-26H,11-12,21-22,27-28H2,1-10H3
InChIKeyFDYPNIMPDDCUNK-UHFFFAOYSA-N
MW614.92 g/mol
LogP10.83
Rot. Bonds7

About 1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-2H-benzimidazole

1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-2H-benzimidazole (PubChem CID 165377419) has the molecular formula C42H54N4 and a molecular weight of 614.92 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-2H-benzimidazole.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-2H-benzimidazole
PubChem CID165377419
Molecular FormulaC42H54N4
Molecular Weight614.92 g/mol
Exact Mass614.43
IUPAC Name1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-2H-benzimidazole
SMILESCc1cc2c(cc1C)N(c1ccc(C(C)(C)C)cc1)CN2CCCCN1CN(c2ccc(C(C)(C)C)cc2)c2cc(C)c(C)cc21
InChIInChI=1S/C42H54N4/c1-29-23-37-39(25-31(29)3)45(35-17-13-33(14-18-35)41(5,6)7)27-43(37)21-11-12-22-44-28-46(40-26-32(4)30(2)24-38(40)44)36-19-15-34(16-20-36)42(8,9)10/h13-20,23-26H,11-12,21-22,27-28H2,1-10H3
InChIKeyFDYPNIMPDDCUNK-UHFFFAOYSA-N
XLogP10.83
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.92
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-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

1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-1-yl)butyl]-3-phenyl-2H-benzimidazole
CID 155622082
5-tert-butyl-1,3-diphenyl-2H-benzimidazole
CID 155454874
(2E)-2-[1,3-bis(4-tert-butylphenyl)-5-methyl-6-propan-2-ylbenzimidazol-2-ylidene]-1,3-bis(4-tert-butylphenyl)-5-methyl-6-propan-2-ylbenzimidazole
CID 129174972
1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazole
CID 58059093
3-(4-tert-butylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazine
CID 140758604
(2S,6R)-4-(4-tert-butyl-2-methylphenyl)-2,6-dimethylmorpholine
CID 129268317
2-[(1S,4S)-5-(4-tert-butylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 176615752
3-(4-tert-butylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one
CID 117011629
1-(4-tert-butylphenyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinoline
CID 139256208
5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid
CID 82089868
1-(4-tert-butylphenyl)-3-propylpyrazol-5-amine
CID 82089365
ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
CID 82198156

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-2H-benzimidazole?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-2H-benzimidazole (CID 165377419) is 1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-2H-benzimidazole.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-2H-benzimidazole?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-2H-benzimidazole is Cc1cc2c(cc1C)N(c1ccc(C(C)(C)C)cc1)CN2CCCCN1CN(c2ccc(C(C)(C)C)cc2)c2cc(C)c(C)cc21.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-2H-benzimidazole?
The InChIKey is FDYPNIMPDDCUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N4/c1-29-23-37-39(25-31(29)3)45(35-17-13-33(14-18-35)41(5,6)7)27-43(37)21-11-12-22-44-28-46(40-26-32(4)30(2)24-38(40)44)36-19-15-34(16-20-36)42(8,9)10/h13-20,23-26H,11-12,21-22,27-28H2,1-10H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-2H-benzimidazole?
1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-2H-benzimidazole has a molecular weight of 614.92 g/mol, XLogP of 10.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[4-[3-(4-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]butyl]-5,6-dimethyl-2H-benzimidazole is sourced from PubChem (CID 165377419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).