6-[4-[2-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]ethyl]phenyl]cyclohexa-2,4-diene-1-carboxylic acid

C34H34N4O2 — CID 90796779

About 6-[4-[2-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]ethyl]phenyl]cyclohexa-2,4-diene-1-carboxylic acid

6-[4-[2-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]ethyl]phenyl]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 90796779) has the molecular formula C34H34N4O2 and a molecular weight of 530.67 g/mol. Its IUPAC name is 6-[4-[2-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]ethyl]phenyl]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[2-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]ethyl]phenyl]cyclohexa-2,4-diene-1-carboxylic acid
• PubChem CID: 90796779
• Molecular Formula: C34H34N4O2
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.27
• IUPAC Name: 6-[4-[2-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]ethyl]phenyl]cyclohexa-2,4-diene-1-carboxylic acid
• SMILES: CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1CCc1ccc(C2C=CC=CC2C(=O)O)cc1
• InChI: InChI=1S/C34H34N4O2/c1-4-9-31-36-32-22(2)20-25(33-35-28-12-7-8-13-29(28)37(33)3)21-30(32)38(31)19-18-23-14-16-24(17-15-23)26-10-5-6-11-27(26)34(39)40/h5-8,10-17,20-21,26-27H,4,9,18-19H2,1-3H3,(H,39,40)
• InChIKey: LJWKHUNSMNIXRU-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]ethyl]phenyl]cyclohexa-2,4-diene-1-carboxylic acid?

The IUPAC name of 6-[4-[2-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]ethyl]phenyl]cyclohexa-2,4-diene-1-carboxylic acid (CID 90796779) is 6-[4-[2-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]ethyl]phenyl]cyclohexa-2,4-diene-1-carboxylic acid.

What is the SMILES notation for 6-[4-[2-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]ethyl]phenyl]cyclohexa-2,4-diene-1-carboxylic acid?

The canonical SMILES for 6-[4-[2-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]ethyl]phenyl]cyclohexa-2,4-diene-1-carboxylic acid is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1CCc1ccc(C2C=CC=CC2C(=O)O)cc1.

What is the InChIKey of 6-[4-[2-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]ethyl]phenyl]cyclohexa-2,4-diene-1-carboxylic acid?

The InChIKey is LJWKHUNSMNIXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2/c1-4-9-31-36-32-22(2)20-25(33-35-28-12-7-8-13-29(28)37(33)3)21-30(32)38(31)19-18-23-14-16-24(17-15-23)26-10-5-6-11-27(26)34(39)40/h5-8,10-17,20-21,26-27H,4,9,18-19H2,1-3H3,(H,39,40).

What are the key properties of 6-[4-[2-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]ethyl]phenyl]cyclohexa-2,4-diene-1-carboxylic acid?

6-[4-[2-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]ethyl]phenyl]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 530.67 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]ethyl]phenyl]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 90796779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).