1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole

C34H34N4 — CID 164730532

IUPAC1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole
SMILESCc1cc2ncn(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc(-n4cnc5ccccc54)c3)c2cc1C
InChIInChI=1S/C34H34N4/c1-21(2)28-10-9-11-29(22(3)4)34(28)25-16-26(37-19-35-30-12-7-8-13-32(30)37)18-27(17-25)38-20-36-31-14-23(5)24(6)15-33(31)38/h7-22H,1-6H3
InChIKeyJOHJCWVEMUIYJS-UHFFFAOYSA-N
MW498.67 g/mol
LogP8.90
Rot. Bonds5

About 1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole

1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole (PubChem CID 164730532) has the molecular formula C34H34N4 and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole
PubChem CID164730532
Molecular FormulaC34H34N4
Molecular Weight498.67 g/mol
Exact Mass498.28
IUPAC Name1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole
SMILESCc1cc2ncn(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc(-n4cnc5ccccc54)c3)c2cc1C
InChIInChI=1S/C34H34N4/c1-21(2)28-10-9-11-29(22(3)4)34(28)25-16-26(37-19-35-30-12-7-8-13-32(30)37)18-27(17-25)38-20-36-31-14-23(5)24(6)15-33(31)38/h7-22H,1-6H3
InChIKeyJOHJCWVEMUIYJS-UHFFFAOYSA-N
XLogP8.90
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-dimethyl-1-((4-methylphenyl)methyl)-1H-1,3-benzodiazole
CID 962387
1-({1-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-(naphthalen-1-yl)-1H-indole-4-carbonitrile
CID 11408635
4-[(5-{[5-(naphthalen-1-yl)-1H-indol-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile
CID 23646778
1-(mesitylmethyl)-1H-benzimidazole
CID 955210
1-((4-fluorophenyl)methyl)-5,6-dimethyl-1H-1,3-benzodiazole
CID 962386
8-Methyl-6-[2-(5-Methyl-1-Phenyl-1h-Benzimidazol-2-Yl)ethyl]imidazo[1,5-A]pyrimidine
CID 74049853
1-[[3-[(4-Cyanophenyl)methyl]imidazol-4-yl]methyl]-5-naphthalen-1-ylindole-6-carbonitrile
CID 44445095
8,9-dimethyl-5-[4-(2-methylimidazo[4,5-c]pyrid-1-yl)phenyl]-4H-imidazo[1,2-a][1,5]-benzodiazepine
CID 10341961
4-methyl-2-propyl-6-pyridin-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole
CID 10480536
[3-Methyl-5-(2-methylphenyl)benzimidazol-4-yl]methanamine
CID 11680394
2-Propyl-6-pyridin-2-yl-1-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-1H-benzoimidazole
CID 11754522
1-Methyl-3-[4-[4-(3-methylbenzimidazol-3-ium-1-yl)phenyl]phenyl]benzimidazol-1-ium diiodide
CID 46184871

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole?
The IUPAC name of 1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole (CID 164730532) is 1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole is Cc1cc2ncn(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc(-n4cnc5ccccc54)c3)c2cc1C.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole?
The InChIKey is JOHJCWVEMUIYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4/c1-21(2)28-10-9-11-29(22(3)4)34(28)25-16-26(37-19-35-30-12-7-8-13-32(30)37)18-27(17-25)38-20-36-31-14-23(5)24(6)15-33(31)38/h7-22H,1-6H3.
What are the key properties of 1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole?
1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole has a molecular weight of 498.67 g/mol, XLogP of 8.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)-5-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethylbenzimidazole is sourced from PubChem (CID 164730532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).