2-(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-methylbenzimidazole

C36H22N2 — CID 167412523

About 2-(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-methylbenzimidazole

2-(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-methylbenzimidazole (PubChem CID 167412523) has the molecular formula C36H22N2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-(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-methylbenzimidazole.

Molecular Properties

• Compound Name: 2-(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-methylbenzimidazole
• PubChem CID: 167412523
• Molecular Formula: C36H22N2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.18
• IUPAC Name: 2-(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-methylbenzimidazole
• SMILES: Cn1c(-c2cc3ccc4cccc5c6cccc7ccc8cccc(c(c2)c3c45)c8c76)nc2ccccc21
• InChI: InChI=1S/C36H22N2/c1-38-31-14-3-2-13-30(31)37-36(38)25-19-24-18-17-23-8-5-11-27-26-10-4-7-21-15-16-22-9-6-12-28(34(22)32(21)26)29(20-25)35(24)33(23)27/h2-20H,1H3/b27-26-,29-28-
• InChIKey: CATLQASQAQDDQL-MBBAZXQCSA-N
• XLogP: 9.60
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	9.60
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-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-methylbenzimidazole?

The IUPAC name of 2-(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-methylbenzimidazole (CID 167412523) is 2-(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-methylbenzimidazole.

What is the SMILES notation for 2-(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-methylbenzimidazole?

The canonical SMILES for 2-(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-methylbenzimidazole is Cn1c(-c2cc3ccc4cccc5c6cccc7ccc8cccc(c(c2)c3c45)c8c76)nc2ccccc21.

What is the InChIKey of 2-(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-methylbenzimidazole?

The InChIKey is CATLQASQAQDDQL-MBBAZXQCSA-N. The full InChI is InChI=1S/C36H22N2/c1-38-31-14-3-2-13-30(31)37-36(38)25-19-24-18-17-23-8-5-11-27-26-10-4-7-21-15-16-22-9-6-12-28(34(22)32(21)26)29(20-25)35(24)33(23)27/h2-20H,1H3/b27-26-,29-28-.

What are the key properties of 2-(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-methylbenzimidazole?

2-(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-methylbenzimidazole has a molecular weight of 482.59 g/mol, XLogP of 9.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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-methylbenzimidazole is sourced from PubChem (CID 167412523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).