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

C50H34N2 — CID 90128481

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

N-[4-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 90128481) has the molecular formula C50H34N2 and a molecular weight of 662.84 g/mol. Its IUPAC name is N-[4-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
• PubChem CID: 90128481
• Molecular Formula: C50H34N2
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.27
• IUPAC Name: N-[4-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-n5c6cccc7ccc8cccc5c8c76)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C50H34N2/c1-3-9-35(10-4-1)37-19-27-43(28-20-37)51(44-29-21-38(22-30-44)36-11-5-2-6-12-36)45-31-23-39(24-32-45)40-25-33-46(34-26-40)52-47-15-7-13-41-17-18-42-14-8-16-48(52)50(42)49(41)47/h1-34H
• InChIKey: WYEGLGOGGJIPKC-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	13.85
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 N-[4-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The IUPAC name of N-[4-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 90128481) is N-[4-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

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

The canonical SMILES for N-[4-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-n5c6cccc7ccc8cccc5c8c76)cc4)cc3)cc2)cc1.

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

The InChIKey is WYEGLGOGGJIPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2/c1-3-9-35(10-4-1)37-19-27-43(28-20-37)51(44-29-21-38(22-30-44)36-11-5-2-6-12-36)45-31-23-39(24-32-45)40-25-33-46(34-26-40)52-47-15-7-13-41-17-18-42-14-8-16-48(52)50(42)49(41)47/h1-34H.

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

N-[4-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 662.84 g/mol, XLogP of 13.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 90128481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).