4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline

C58H38N2 — CID 126683170

About 4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline

4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline (PubChem CID 126683170) has the molecular formula C58H38N2 and a molecular weight of 762.96 g/mol. Its IUPAC name is 4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline.

Molecular Properties

• Compound Name: 4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline
• PubChem CID: 126683170
• Molecular Formula: C58H38N2
• Molecular Weight: 762.96 g/mol
• Exact Mass: 762.30
• IUPAC Name: 4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline
• SMILES: c1cc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4ccc5ccccc5c4)cc3)cc2)cc(-n2c3cccc4ccc5cccc2c5c43)c1
• InChI: InChI=1S/C58H38N2/c1-3-10-46-36-49(22-18-39(46)8-1)42-26-32-52(33-27-42)59(53-34-28-43(29-35-53)50-23-19-40-9-2-4-11-47(40)37-50)51-30-24-41(25-31-51)48-14-5-15-54(38-48)60-55-16-6-12-44-20-21-45-13-7-17-56(60)58(45)57(44)55/h1-38H
• InChIKey: DHVVIJHOUGTFKK-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.96
LogP ≤ 5	16.15
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-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline?

The IUPAC name of 4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline (CID 126683170) is 4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline.

What is the SMILES notation for 4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline?

The canonical SMILES for 4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline is c1cc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4ccc5ccccc5c4)cc3)cc2)cc(-n2c3cccc4ccc5cccc2c5c43)c1.

What is the InChIKey of 4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline?

The InChIKey is DHVVIJHOUGTFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2/c1-3-10-46-36-49(22-18-39(46)8-1)42-26-32-52(33-27-42)59(53-34-28-43(29-35-53)50-23-19-40-9-2-4-11-47(40)37-50)51-30-24-41(25-31-51)48-14-5-15-54(38-48)60-55-16-6-12-44-20-21-45-13-7-17-56(60)58(45)57(44)55/h1-38H.

What are the key properties of 4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline?

4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline has a molecular weight of 762.96 g/mol, XLogP of 16.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline is sourced from PubChem (CID 126683170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).