2-ethyl-5-(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)-1-phenylbenzimidazole

C43H28N2 — CID 167411007

About 2-ethyl-5-(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)-1-phenylbenzimidazole

2-ethyl-5-(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)-1-phenylbenzimidazole (PubChem CID 167411007) has the molecular formula C43H28N2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 2-ethyl-5-(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)-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-5-(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)-1-phenylbenzimidazole
• PubChem CID: 167411007
• Molecular Formula: C43H28N2
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.23
• IUPAC Name: 2-ethyl-5-(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)-1-phenylbenzimidazole
• SMILES: CCc1nc2cc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)ccc2n1-c1ccccc1
• InChI: InChI=1S/C43H28N2/c1-2-39-44-37-25-29(21-22-38(37)45(39)32-12-4-3-5-13-32)31-23-30-20-19-28-10-7-15-34-33-14-6-9-26-17-18-27-11-8-16-35(42(27)40(26)33)36(24-31)43(30)41(28)34/h3-25H,2H2,1H3/b34-33-,36-35-
• InChIKey: GZLYCMLWWOFGPH-GLTNCGNLSA-N
• XLogP: 11.61
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	11.61
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-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)-1-phenylbenzimidazole?

The IUPAC name of 2-ethyl-5-(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)-1-phenylbenzimidazole (CID 167411007) is 2-ethyl-5-(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)-1-phenylbenzimidazole.

What is the SMILES notation for 2-ethyl-5-(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)-1-phenylbenzimidazole?

The canonical SMILES for 2-ethyl-5-(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)-1-phenylbenzimidazole is CCc1nc2cc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)ccc2n1-c1ccccc1.

What is the InChIKey of 2-ethyl-5-(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)-1-phenylbenzimidazole?

The InChIKey is GZLYCMLWWOFGPH-GLTNCGNLSA-N. The full InChI is InChI=1S/C43H28N2/c1-2-39-44-37-25-29(21-22-38(37)45(39)32-12-4-3-5-13-32)31-23-30-20-19-28-10-7-15-34-33-14-6-9-26-17-18-27-11-8-16-35(42(27)40(26)33)36(24-31)43(30)41(28)34/h3-25H,2H2,1H3/b34-33-,36-35-.

What are the key properties of 2-ethyl-5-(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)-1-phenylbenzimidazole?

2-ethyl-5-(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)-1-phenylbenzimidazole has a molecular weight of 572.71 g/mol, XLogP of 11.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-5-(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)-1-phenylbenzimidazole is sourced from PubChem (CID 167411007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).