1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene

C37H34N6 — CID 167042896

IUPAC1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene
SMILESCc1ccccc1N1c2ccccc2N(c2ccccc2)C1C1(C)C2N(C)c3ncncc3N2c2ccc3cc2C1(C)C3
InChIInChI=1S/C37H34N6/c1-24-12-8-9-15-28(24)42-31-17-11-10-16-30(31)41(26-13-6-5-7-14-26)35(42)37(3)34-40(4)33-32(22-38-23-39-33)43(34)29-19-18-25-20-27(29)36(37,2)21-25/h5-20,22-23,34-35H,21H2,1-4H3
InChIKeyVDDLHECEQKQHKE-UHFFFAOYSA-N
MW562.72 g/mol
LogP7.85
Rot. Bonds3

About 1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene

1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene (PubChem CID 167042896) has the molecular formula C37H34N6 and a molecular weight of 562.72 g/mol. Its IUPAC name is 1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene.

Molecular Properties

Compound Name1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene
PubChem CID167042896
Molecular FormulaC37H34N6
Molecular Weight562.72 g/mol
Exact Mass562.28
IUPAC Name1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene
SMILESCc1ccccc1N1c2ccccc2N(c2ccccc2)C1C1(C)C2N(C)c3ncncc3N2c2ccc3cc2C1(C)C3
InChIInChI=1S/C37H34N6/c1-24-12-8-9-15-28(24)42-31-17-11-10-16-30(31)41(26-13-6-5-7-14-26)35(42)37(3)34-40(4)33-32(22-38-23-39-33)43(34)29-19-18-25-20-27(29)36(37,2)21-25/h5-20,22-23,34-35H,21H2,1-4H3
InChIKeyVDDLHECEQKQHKE-UHFFFAOYSA-N
XLogP7.85
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene with MolForge

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Related Compounds

2-methyl-1-(8-(2-(4-phenyl-1-(pyrimidin-2-yl)piperidin-4-yl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)-1H-benzo[d]imidazole
CID 44573097
6-(3-benzyl-3-methylindol-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 131964639
6-(3-benzyl-1,3-dimethylindolin-5-yl)-9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purine
CID 131964761
(3S,7R,8S)-3,7-dimethyl-8-(6-methylheptan-2-yl)-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),17,19,21,23,25-hexaene
CID 44349035
5-[1-[(2-Fluorophenyl)methyl]indol-5-yl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 68455401
1-N-(9,9-dimethylfluoren-4-yl)-1-N-(2-fluorophenyl)-6-N-phenyl-6-N-pyrimidin-5-ylpyrene-1,6-diamine
CID 89799009
1-N-(9,9-dimethylfluoren-4-yl)-1-N-(3-fluorophenyl)-6-N-phenyl-6-N-pyrimidin-5-ylpyrene-1,6-diamine
CID 89799025
6-N-(9,9-dimethylfluoren-4-yl)-6-N-(4-fluorophenyl)-1-N-phenyl-1-N-pyrimidin-5-ylpyrene-1,6-diamine
CID 89799034
2-N'-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-7-fluoro-3,4-dimethyl-1H-benzimidazole-2,2-diamine
CID 90931162
5-[4-(4-fluoro-3,7-dimethyl-2H-benzimidazol-1-yl)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 91017268
2-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]-N,N-bis(4-fluorophenyl)pyrimidin-5-amine
CID 117976478
N-(4-tert-butylphenyl)-2-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]-N-(4-fluorophenyl)pyrimidin-5-amine
CID 117976479

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene?
The IUPAC name of 1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene (CID 167042896) is 1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene.
What is the SMILES notation for 1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene?
The canonical SMILES for 1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene is Cc1ccccc1N1c2ccccc2N(c2ccccc2)C1C1(C)C2N(C)c3ncncc3N2c2ccc3cc2C1(C)C3.
What is the InChIKey of 1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene?
The InChIKey is VDDLHECEQKQHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N6/c1-24-12-8-9-15-28(24)42-31-17-11-10-16-30(31)41(26-13-6-5-7-14-26)35(42)37(3)34-40(4)33-32(22-38-23-39-33)43(34)29-19-18-25-20-27(29)36(37,2)21-25/h5-20,22-23,34-35H,21H2,1-4H3.
What are the key properties of 1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene?
1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene has a molecular weight of 562.72 g/mol, XLogP of 7.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene is sourced from PubChem (CID 167042896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).