7-[4-(1-naphthalen-1-ylbenzimidazol-2-yl)phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene

C54H34N4 — CID 138661972

About 7-[4-(1-naphthalen-1-ylbenzimidazol-2-yl)phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene

7-[4-(1-naphthalen-1-ylbenzimidazol-2-yl)phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene (PubChem CID 138661972) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 7-[4-(1-naphthalen-1-ylbenzimidazol-2-yl)phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 7-[4-(1-naphthalen-1-ylbenzimidazol-2-yl)phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
• PubChem CID: 138661972
• Molecular Formula: C54H34N4
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.28
• IUPAC Name: 7-[4-(1-naphthalen-1-ylbenzimidazol-2-yl)phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc3cc4c5ccc(-c6ccc(-c7nc8ccccc8n7-c7cccc8ccccc78)cc6)cc5n(-c5ccccc5)c4cc3c3ccccc23)cc1
• InChI: InChI=1S/C54H34N4/c1-3-15-37(16-4-1)53-44-22-10-9-21-42(44)45-34-52-46(33-48(45)55-53)43-31-30-39(32-51(43)57(52)40-18-5-2-6-19-40)35-26-28-38(29-27-35)54-56-47-23-11-12-24-50(47)58(54)49-25-13-17-36-14-7-8-20-41(36)49/h1-34H
• InChIKey: JRWYQZJXYXJFMV-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-naphthalen-1-ylbenzimidazol-2-yl)phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?

The IUPAC name of 7-[4-(1-naphthalen-1-ylbenzimidazol-2-yl)phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene (CID 138661972) is 7-[4-(1-naphthalen-1-ylbenzimidazol-2-yl)phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 7-[4-(1-naphthalen-1-ylbenzimidazol-2-yl)phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?

The canonical SMILES for 7-[4-(1-naphthalen-1-ylbenzimidazol-2-yl)phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene is c1ccc(-c2nc3cc4c5ccc(-c6ccc(-c7nc8ccccc8n7-c7cccc8ccccc78)cc6)cc5n(-c5ccccc5)c4cc3c3ccccc23)cc1.

What is the InChIKey of 7-[4-(1-naphthalen-1-ylbenzimidazol-2-yl)phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?

The InChIKey is JRWYQZJXYXJFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-3-15-37(16-4-1)53-44-22-10-9-21-42(44)45-34-52-46(33-48(45)55-53)43-31-30-39(32-51(43)57(52)40-18-5-2-6-19-40)35-26-28-38(29-27-35)54-56-47-23-11-12-24-50(47)58(54)49-25-13-17-36-14-7-8-20-41(36)49/h1-34H.

What are the key properties of 7-[4-(1-naphthalen-1-ylbenzimidazol-2-yl)phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?

7-[4-(1-naphthalen-1-ylbenzimidazol-2-yl)phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 738.89 g/mol, XLogP of 13.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(1-naphthalen-1-ylbenzimidazol-2-yl)phenyl]-10,20-diphenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 138661972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).