1-ethyl-2-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]benzimidazole

C51H32N2 — CID 167412245

About 1-ethyl-2-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]benzimidazole

1-ethyl-2-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]benzimidazole (PubChem CID 167412245) has the molecular formula C51H32N2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 1-ethyl-2-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]benzimidazole.

Molecular Properties

• Compound Name: 1-ethyl-2-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]benzimidazole
• PubChem CID: 167412245
• Molecular Formula: C51H32N2
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.26
• IUPAC Name: 1-ethyl-2-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]benzimidazole
• SMILES: CCn1c(-c2c3ccccc3c(-c3cc4cccc5c6cccc7ccc8cccc(c9cccc3c9c45)c8c76)c3ccccc23)nc2ccccc21
• InChI: InChI=1S/C51H32N2/c1-2-53-44-26-8-7-25-43(44)52-51(53)50-39-18-5-3-16-36(39)48(37-17-4-6-19-40(37)50)42-29-32-15-11-22-34-33-20-9-13-30-27-28-31-14-10-21-35(46(31)45(30)33)38-23-12-24-41(42)49(38)47(32)34/h3-29H,2H2,1H3/b34-33-,38-35-
• InChIKey: ZBGKSDCIXQLWJQ-FHMQQNAASA-N
• XLogP: 14.05
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]benzimidazole?

The IUPAC name of 1-ethyl-2-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]benzimidazole (CID 167412245) is 1-ethyl-2-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]benzimidazole.

What is the SMILES notation for 1-ethyl-2-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]benzimidazole?

The canonical SMILES for 1-ethyl-2-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]benzimidazole is CCn1c(-c2c3ccccc3c(-c3cc4cccc5c6cccc7ccc8cccc(c9cccc3c9c45)c8c76)c3ccccc23)nc2ccccc21.

What is the InChIKey of 1-ethyl-2-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]benzimidazole?

The InChIKey is ZBGKSDCIXQLWJQ-FHMQQNAASA-N. The full InChI is InChI=1S/C51H32N2/c1-2-53-44-26-8-7-25-43(44)52-51(53)50-39-18-5-3-16-36(39)48(37-17-4-6-19-40(37)50)42-29-32-15-11-22-34-33-20-9-13-30-27-28-31-14-10-21-35(46(31)45(30)33)38-23-12-24-41(42)49(38)47(32)34/h3-29H,2H2,1H3/b34-33-,38-35-.

What are the key properties of 1-ethyl-2-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]benzimidazole?

1-ethyl-2-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]benzimidazole has a molecular weight of 672.83 g/mol, XLogP of 14.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]benzimidazole is sourced from PubChem (CID 167412245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).