1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole

C45H30N2 — CID 167413067

About 1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole

1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole (PubChem CID 167413067) has the molecular formula C45H30N2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole.

Molecular Properties

• Compound Name: 1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole
• PubChem CID: 167413067
• Molecular Formula: C45H30N2
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.24
• IUPAC Name: 1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole
• SMILES: CCn1c(-c2ccc(-c3ccc4c(c3)c3ccccc3c3cccc5ccc6cccc4c6c53)c3ccccc23)nc2ccccc21
• InChI: InChI=1S/C45H30N2/c1-2-47-42-20-8-7-19-41(42)46-45(47)39-26-25-31(32-13-3-5-15-34(32)39)30-23-24-36-38-18-10-12-29-22-21-28-11-9-17-37(43(28)44(29)38)33-14-4-6-16-35(33)40(36)27-30/h3-27H,2H2,1H3/b37-33-,38-36-,40-35-
• InChIKey: HIXXHNCJBKFLCI-LHGZDSDCSA-N
• XLogP: 12.31
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	12.31
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 1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole?

The IUPAC name of 1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole (CID 167413067) is 1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole.

What is the SMILES notation for 1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole?

The canonical SMILES for 1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole is CCn1c(-c2ccc(-c3ccc4c(c3)c3ccccc3c3cccc5ccc6cccc4c6c53)c3ccccc23)nc2ccccc21.

What is the InChIKey of 1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole?

The InChIKey is HIXXHNCJBKFLCI-LHGZDSDCSA-N. The full InChI is InChI=1S/C45H30N2/c1-2-47-42-20-8-7-19-41(42)46-45(47)39-26-25-31(32-13-3-5-15-34(32)39)30-23-24-36-38-18-10-12-29-22-21-28-11-9-17-37(43(28)44(29)38)33-14-4-6-16-35(33)40(36)27-30/h3-27H,2H2,1H3/b37-33-,38-36-,40-35-.

What are the key properties of 1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole?

1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole has a molecular weight of 598.75 g/mol, XLogP of 12.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]benzimidazole is sourced from PubChem (CID 167413067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).