2-ethyl-5-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-1-phenylbenzimidazole

C55H36N2 — CID 167410716

About 2-ethyl-5-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-1-phenylbenzimidazole

2-ethyl-5-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-1-phenylbenzimidazole (PubChem CID 167410716) has the molecular formula C55H36N2 and a molecular weight of 724.91 g/mol. Its IUPAC name is 2-ethyl-5-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-5-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-1-phenylbenzimidazole
• PubChem CID: 167410716
• Molecular Formula: C55H36N2
• Molecular Weight: 724.91 g/mol
• Exact Mass: 724.29
• IUPAC Name: 2-ethyl-5-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-1-phenylbenzimidazole
• SMILES: CCc1nc2cc(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)cc3)ccc2n1-c1ccccc1
• InChI: InChI=1S/C55H36N2/c1-2-51-56-49-33-41(29-30-50(49)57(51)44-12-4-3-5-13-44)36-21-17-34(18-22-36)35-19-23-37(24-20-35)43-31-42-28-27-40-10-7-15-46-45-14-6-9-38-25-26-39-11-8-16-47(54(39)52(38)45)48(32-43)55(42)53(40)46/h3-33H,2H2,1H3/b46-45-,48-47-
• InChIKey: CUBJEPKGMCBFAS-ZETBOMJFSA-N
• XLogP: 14.95
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.91
LogP ≤ 5	14.95
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-ethyl-5-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-ethyl-5-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-1-phenylbenzimidazole (CID 167410716) is 2-ethyl-5-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-ethyl-5-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-1-phenylbenzimidazole?

The canonical SMILES for 2-ethyl-5-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-1-phenylbenzimidazole is CCc1nc2cc(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)cc3)ccc2n1-c1ccccc1.

What is the InChIKey of 2-ethyl-5-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-1-phenylbenzimidazole?

The InChIKey is CUBJEPKGMCBFAS-ZETBOMJFSA-N. The full InChI is InChI=1S/C55H36N2/c1-2-51-56-49-33-41(29-30-50(49)57(51)44-12-4-3-5-13-44)36-21-17-34(18-22-36)35-19-23-37(24-20-35)43-31-42-28-27-40-10-7-15-46-45-14-6-9-38-25-26-39-11-8-16-47(54(39)52(38)45)48(32-43)55(42)53(40)46/h3-33H,2H2,1H3/b46-45-,48-47-.

What are the key properties of 2-ethyl-5-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-1-phenylbenzimidazole?

2-ethyl-5-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-1-phenylbenzimidazole has a molecular weight of 724.91 g/mol, XLogP of 14.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-5-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 167410716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).