2-ethyl-1-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole

C51H34N2 — CID 167410698

About 2-ethyl-1-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole

2-ethyl-1-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole (PubChem CID 167410698) has the molecular formula C51H34N2 and a molecular weight of 674.85 g/mol. Its IUPAC name is 2-ethyl-1-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole.

Molecular Properties

• Compound Name: 2-ethyl-1-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole
• PubChem CID: 167410698
• Molecular Formula: C51H34N2
• Molecular Weight: 674.85 g/mol
• Exact Mass: 674.27
• IUPAC Name: 2-ethyl-1-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole
• SMILES: CCc1nc2ccccc2n1-c1ccc(-c2ccc(-c3cc4ccc5cccc6c7ccccc7c7ccccc7c(c3)c4c56)cc2)c2ccccc12
• InChI: InChI=1S/C51H34N2/c1-2-49-52-46-20-9-10-21-48(46)53(49)47-29-28-37(38-13-7-8-18-43(38)47)33-24-22-32(23-25-33)36-30-35-27-26-34-12-11-19-44-41-16-5-3-14-39(41)40-15-4-6-17-42(40)45(31-36)51(35)50(34)44/h3-31H,2H2,1H3/b40-39-,44-41-,45-42-
• InChIKey: SCDJLTLKAMCQLL-ROHATFNXSA-N
• XLogP: 13.84
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.85
LogP ≤ 5	13.84
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-1-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole?

The IUPAC name of 2-ethyl-1-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole (CID 167410698) is 2-ethyl-1-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole.

What is the SMILES notation for 2-ethyl-1-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole?

The canonical SMILES for 2-ethyl-1-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole is CCc1nc2ccccc2n1-c1ccc(-c2ccc(-c3cc4ccc5cccc6c7ccccc7c7ccccc7c(c3)c4c56)cc2)c2ccccc12.

What is the InChIKey of 2-ethyl-1-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole?

The InChIKey is SCDJLTLKAMCQLL-ROHATFNXSA-N. The full InChI is InChI=1S/C51H34N2/c1-2-49-52-46-20-9-10-21-48(46)53(49)47-29-28-37(38-13-7-8-18-43(38)47)33-24-22-32(23-25-33)36-30-35-27-26-34-12-11-19-44-41-16-5-3-14-39(41)40-15-4-6-17-42(40)45(31-36)51(35)50(34)44/h3-31H,2H2,1H3/b40-39-,44-41-,45-42-.

What are the key properties of 2-ethyl-1-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole?

2-ethyl-1-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole has a molecular weight of 674.85 g/mol, XLogP of 13.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole is sourced from PubChem (CID 167410698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).