2-[4-[2-(2,4-dimethoxyphenyl)ethynyl]-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole

C31H25N5O2 — CID 101410491

IUPAC2-[4-[2-(2,4-dimethoxyphenyl)ethynyl]-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole
SMILESCOc1ccc(C#Cc2cc(-c3nc4ccccc4n3C)nc(-c3nc4ccccc4n3C)c2)c(OC)c1
InChIInChI=1S/C31H25N5O2/c1-35-27-11-7-5-9-23(27)33-30(35)25-17-20(13-14-21-15-16-22(37-3)19-29(21)38-4)18-26(32-25)31-34-24-10-6-8-12-28(24)36(31)2/h5-12,15-19H,1-4H3
InChIKeyJQVVKOVWHUEAII-UHFFFAOYSA-N
MW499.57 g/mol
LogP5.61
Rot. Bonds4

About 2-[4-[2-(2,4-dimethoxyphenyl)ethynyl]-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole

2-[4-[2-(2,4-dimethoxyphenyl)ethynyl]-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole (PubChem CID 101410491) has the molecular formula C31H25N5O2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[4-[2-(2,4-dimethoxyphenyl)ethynyl]-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[4-[2-(2,4-dimethoxyphenyl)ethynyl]-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole
PubChem CID101410491
Molecular FormulaC31H25N5O2
Molecular Weight499.57 g/mol
Exact Mass499.20
IUPAC Name2-[4-[2-(2,4-dimethoxyphenyl)ethynyl]-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole
SMILESCOc1ccc(C#Cc2cc(-c3nc4ccccc4n3C)nc(-c3nc4ccccc4n3C)c2)c(OC)c1
InChIInChI=1S/C31H25N5O2/c1-35-27-11-7-5-9-23(27)33-30(35)25-17-20(13-14-21-15-16-22(37-3)19-29(21)38-4)18-26(32-25)31-34-24-10-6-8-12-28(24)36(31)2/h5-12,15-19H,1-4H3
InChIKeyJQVVKOVWHUEAII-UHFFFAOYSA-N
XLogP5.61
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-methoxy-5-methylindolo[2,3-b]quinoxaline
CID 3983680
1-methyl-2-[6-(1-methylbenzimidazol-2-yl)-4-phenyl-2-pyridinyl]benzimidazole
CID 15804948
2-(2,4-dimethoxyphenyl)-1-phenylbenzimidazole
CID 86118323
1-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 888632
2-methoxy-4-(1-methylbenzimidazol-2-yl)aniline
CID 82354639
3-methoxy-4-(1-methylbenzimidazol-2-yl)aniline
CID 82481745
1-(2,5-dimethoxyphenyl)benzimidazol-2-amine
CID 43148885
2-[4-dodecoxy-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole
CID 71295623
N-[(2,5-dimethoxyphenyl)methyl]-1-methylbenzimidazol-2-amine
CID 937758
2-[5-(4-methoxyphenoxy)-1H-indazol-3-yl]-1-methylbenzimidazole
CID 58624862
4-methyl-6-(1-methylbenzimidazol-2-yl)pyridine-2-carboxylic acid
CID 134595074
1-methyl-2-(6-methyl-2-pyridinyl)benzimidazole
CID 71344812

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,4-dimethoxyphenyl)ethynyl]-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole?
The IUPAC name of 2-[4-[2-(2,4-dimethoxyphenyl)ethynyl]-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole (CID 101410491) is 2-[4-[2-(2,4-dimethoxyphenyl)ethynyl]-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[4-[2-(2,4-dimethoxyphenyl)ethynyl]-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[4-[2-(2,4-dimethoxyphenyl)ethynyl]-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole is COc1ccc(C#Cc2cc(-c3nc4ccccc4n3C)nc(-c3nc4ccccc4n3C)c2)c(OC)c1.
What is the InChIKey of 2-[4-[2-(2,4-dimethoxyphenyl)ethynyl]-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole?
The InChIKey is JQVVKOVWHUEAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O2/c1-35-27-11-7-5-9-23(27)33-30(35)25-17-20(13-14-21-15-16-22(37-3)19-29(21)38-4)18-26(32-25)31-34-24-10-6-8-12-28(24)36(31)2/h5-12,15-19H,1-4H3.
What are the key properties of 2-[4-[2-(2,4-dimethoxyphenyl)ethynyl]-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole?
2-[4-[2-(2,4-dimethoxyphenyl)ethynyl]-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole has a molecular weight of 499.57 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,4-dimethoxyphenyl)ethynyl]-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1-methylbenzimidazole is sourced from PubChem (CID 101410491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).