13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

C63H41N — CID 134445559

About 13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 134445559) has the molecular formula C63H41N and a molecular weight of 812.03 g/mol. Its IUPAC name is 13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
• PubChem CID: 134445559
• Molecular Formula: C63H41N
• Molecular Weight: 812.03 g/mol
• Exact Mass: 811.32
• IUPAC Name: 13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
• SMILES: c1ccc(-c2cc(-c3cccc(-c4ccc(-c5c6ccc7ccccc7c6nc6c5ccc5ccccc56)cc4)c3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
• InChI: InChI=1S/C63H41N/c1-5-18-43(19-6-1)56-41-57(60(47-24-9-3-10-25-47)61(48-26-11-4-12-27-48)59(56)46-22-7-2-8-23-46)51-29-17-28-50(40-51)42-32-34-49(35-33-42)58-54-38-36-44-20-13-15-30-52(44)62(54)64-63-53-31-16-14-21-45(53)37-39-55(58)63/h1-41H
• InChIKey: HZECLCWPWCXDBY-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.03
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?

The IUPAC name of 13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 134445559) is 13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

What is the SMILES notation for 13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?

The canonical SMILES for 13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is c1ccc(-c2cc(-c3cccc(-c4ccc(-c5c6ccc7ccccc7c6nc6c5ccc5ccccc56)cc4)c3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1.

What is the InChIKey of 13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?

The InChIKey is HZECLCWPWCXDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N/c1-5-18-43(19-6-1)56-41-57(60(47-24-9-3-10-25-47)61(48-26-11-4-12-27-48)59(56)46-22-7-2-8-23-46)51-29-17-28-50(40-51)42-32-34-49(35-33-42)58-54-38-36-44-20-13-15-30-52(44)62(54)64-63-53-31-16-14-21-45(53)37-39-55(58)63/h1-41H.

What are the key properties of 13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?

13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 812.03 g/mol, XLogP of 17.36, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 134445559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).