2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole

C51H32N2 — CID 167411712

About 2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole

2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole (PubChem CID 167411712) has the molecular formula C51H32N2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole
• PubChem CID: 167411712
• Molecular Formula: C51H32N2
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.26
• IUPAC Name: 2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole
• SMILES: c1ccc(-n2c(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9ccccc9c9ccccc9c(c5)c6c78)cc4)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C51H32N2/c1-2-12-40(13-3-1)53-48-20-9-8-19-47(48)52-51(53)37-28-25-34(26-29-37)33-21-23-35(24-22-33)39-31-38-30-27-36-11-10-18-45-43-16-6-4-14-41(43)42-15-5-7-17-44(42)46(32-39)50(38)49(36)45/h1-32H/b42-41-,45-43-,46-44-
• InChIKey: XQDWFGBHVZHICT-SINARBPGSA-N
• XLogP: 13.79
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole (CID 167411712) is 2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole is c1ccc(-n2c(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9ccccc9c9ccccc9c(c5)c6c78)cc4)cc3)nc3ccccc32)cc1.

What is the InChIKey of 2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole?

The InChIKey is XQDWFGBHVZHICT-SINARBPGSA-N. The full InChI is InChI=1S/C51H32N2/c1-2-12-40(13-3-1)53-48-20-9-8-19-47(48)52-51(53)37-28-25-34(26-29-37)33-21-23-35(24-22-33)39-31-38-30-27-36-11-10-18-45-43-16-6-4-14-41(43)42-15-5-7-17-44(42)46(32-39)50(38)49(36)45/h1-32H/b42-41-,45-43-,46-44-.

What are the key properties of 2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole?

2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole has a molecular weight of 672.83 g/mol, XLogP of 13.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 167411712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).