2-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridinyl]-1-phenylbenzimidazole

C40H25N3 — CID 88544830

About 2-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridinyl]-1-phenylbenzimidazole

2-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridinyl]-1-phenylbenzimidazole (PubChem CID 88544830) has the molecular formula C40H25N3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridinyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridinyl]-1-phenylbenzimidazole
• PubChem CID: 88544830
• Molecular Formula: C40H25N3
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.20
• IUPAC Name: 2-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridinyl]-1-phenylbenzimidazole
• SMILES: c1ccc(-n2c(-c3cccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)n3)nc3ccccc32)cc1
• InChI: InChI=1S/C40H25N3/c1-2-13-26(14-3-1)43-38-24-11-10-21-36(38)42-40(43)37-23-12-22-35(41-37)33-25-34-29-17-5-4-15-27(29)28-16-6-8-19-31(28)39(34)32-20-9-7-18-30(32)33/h1-25H
• InChIKey: YDYJUFPWXYSHDR-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridinyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridinyl]-1-phenylbenzimidazole (CID 88544830) is 2-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridinyl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridinyl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridinyl]-1-phenylbenzimidazole is c1ccc(-n2c(-c3cccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)n3)nc3ccccc32)cc1.

What is the InChIKey of 2-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridinyl]-1-phenylbenzimidazole?

The InChIKey is YDYJUFPWXYSHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3/c1-2-13-26(14-3-1)43-38-24-11-10-21-36(38)42-40(43)37-23-12-22-35(41-37)33-25-34-29-17-5-4-15-27(29)28-16-6-8-19-31(28)39(34)32-20-9-7-18-30(32)33/h1-25H.

What are the key properties of 2-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridinyl]-1-phenylbenzimidazole?

2-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridinyl]-1-phenylbenzimidazole has a molecular weight of 547.66 g/mol, XLogP of 10.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridinyl]-1-phenylbenzimidazole is sourced from PubChem (CID 88544830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).