2-[4-[4-[5-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid

C31H30N4O2 — CID 66836830

About 2-[4-[4-[5-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid

2-[4-[4-[5-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid (PubChem CID 66836830) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[4-[4-[5-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[5-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid
• PubChem CID: 66836830
• Molecular Formula: C31H30N4O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.24
• IUPAC Name: 2-[4-[4-[5-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid
• SMILES: O=C(O)CC1CCC(C2=CC=C(c3ccc(-c4nc5ccc(-c6ccccn6)cc5[nH]4)cn3)CC2)CC1
• InChI: InChI=1S/C31H30N4O2/c36-30(37)17-20-4-6-21(7-5-20)22-8-10-23(11-9-22)27-14-13-25(19-33-27)31-34-28-15-12-24(18-29(28)35-31)26-3-1-2-16-32-26/h1-3,8,10,12-16,18-21H,4-7,9,11,17H2,(H,34,35)(H,36,37)
• InChIKey: PKHIKMPHKSCUJG-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[5-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid (CID 66836830) is 2-[4-[4-[5-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[5-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[5-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid is O=C(O)CC1CCC(C2=CC=C(c3ccc(-c4nc5ccc(-c6ccccn6)cc5[nH]4)cn3)CC2)CC1.

What is the InChIKey of 2-[4-[4-[5-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid?

The InChIKey is PKHIKMPHKSCUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2/c36-30(37)17-20-4-6-21(7-5-20)22-8-10-23(11-9-22)27-14-13-25(19-33-27)31-34-28-15-12-24(18-29(28)35-31)26-3-1-2-16-32-26/h1-3,8,10,12-16,18-21H,4-7,9,11,17H2,(H,34,35)(H,36,37).

What are the key properties of 2-[4-[4-[5-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid?

2-[4-[4-[5-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid has a molecular weight of 490.61 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[5-(6-pyridin-2-yl-1H-benzimidazol-2-yl)-2-pyridinyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 66836830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).