N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine

C82H54N2 — CID 90908670

About N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine

N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine (PubChem CID 90908670) has the molecular formula C82H54N2 and a molecular weight of 1067.35 g/mol. Its IUPAC name is N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine.

Molecular Properties

• Compound Name: N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine
• PubChem CID: 90908670
• Molecular Formula: C82H54N2
• Molecular Weight: 1067.35 g/mol
• Exact Mass: 1066.43
• IUPAC Name: N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine
• SMILES: C(=Cc1ccc(-c2ccc(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cc2)cc1)c1ccc(-c2ccc(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cc2)cc1
• InChI: InChI=1S/C82H54N2/c1-5-21-67-61(17-1)51-79(75-29-13-9-25-71(67)75)83(80-52-62-18-2-6-22-68(62)72-26-10-14-30-76(72)80)65-47-43-59(44-48-65)57-39-35-55(36-40-57)33-34-56-37-41-58(42-38-56)60-45-49-66(50-46-60)84(81-53-63-19-3-7-23-69(63)73-27-11-15-31-77(73)81)82-54-64-20-4-8-24-70(64)74-28-12-16-32-78(74)82/h1-54H
• InChIKey: ZUZWDMNPHIRVSZ-UHFFFAOYSA-N
• XLogP: 23.36
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.35
LogP ≤ 5	23.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine?

The IUPAC name of N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine (CID 90908670) is N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine.

What is the SMILES notation for N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine?

The canonical SMILES for N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine is C(=Cc1ccc(-c2ccc(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cc2)cc1)c1ccc(-c2ccc(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cc2)cc1.

What is the InChIKey of N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine?

The InChIKey is ZUZWDMNPHIRVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H54N2/c1-5-21-67-61(17-1)51-79(75-29-13-9-25-71(67)75)83(80-52-62-18-2-6-22-68(62)72-26-10-14-30-76(72)80)65-47-43-59(44-48-65)57-39-35-55(36-40-57)33-34-56-37-41-58(42-38-56)60-45-49-66(50-46-60)84(81-53-63-19-3-7-23-69(63)73-27-11-15-31-77(73)81)82-54-64-20-4-8-24-70(64)74-28-12-16-32-78(74)82/h1-54H.

What are the key properties of N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine?

N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine has a molecular weight of 1067.35 g/mol, XLogP of 23.36, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine is sourced from PubChem (CID 90908670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).