4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline

C62H41NO — CID 171433357

About 4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline

4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 171433357) has the molecular formula C62H41NO and a molecular weight of 816.02 g/mol. Its IUPAC name is 4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
• PubChem CID: 171433357
• Molecular Formula: C62H41NO
• Molecular Weight: 816.02 g/mol
• Exact Mass: 815.32
• IUPAC Name: 4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5cc(-c6ccccc6)cc6oc7c8ccccc8c8ccccc8c7c56)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C62H41NO/c1-4-14-42(15-5-1)46-28-34-51(35-29-46)63(52-36-30-47(31-37-52)43-16-6-2-7-17-43)53-38-32-48(33-39-53)45-24-26-49(27-25-45)58-40-50(44-18-8-3-9-19-44)41-59-60(58)61-56-22-12-10-20-54(56)55-21-11-13-23-57(55)62(61)64-59/h1-41H
• InChIKey: DLUANGUGQYWXHE-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.02
LogP ≤ 5	17.70
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 4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

The IUPAC name of 4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline (CID 171433357) is 4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline.

What is the SMILES notation for 4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

The canonical SMILES for 4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5cc(-c6ccccc6)cc6oc7c8ccccc8c8ccccc8c7c56)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

The InChIKey is DLUANGUGQYWXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41NO/c1-4-14-42(15-5-1)46-28-34-51(35-29-46)63(52-36-30-47(31-37-52)43-16-6-2-7-17-43)53-38-32-48(33-39-53)45-24-26-49(27-25-45)58-40-50(44-18-8-3-9-19-44)41-59-60(58)61-56-22-12-10-20-54(56)55-21-11-13-23-57(55)62(61)64-59/h1-41H.

What are the key properties of 4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 816.02 g/mol, XLogP of 17.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-N-[4-[4-(18-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 171433357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).