N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine

C60H40N2 — CID 58750828

About N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine

N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine (PubChem CID 58750828) has the molecular formula C60H40N2 and a molecular weight of 788.99 g/mol. Its IUPAC name is N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine
• PubChem CID: 58750828
• Molecular Formula: C60H40N2
• Molecular Weight: 788.99 g/mol
• Exact Mass: 788.32
• IUPAC Name: N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine
• SMILES: c1ccc(N(c2ccc(-c3ccc4ccc5c(-c6ccc(N(c7ccccc7)c7cccc8ccccc78)cc6)ccc6ccc3c4c65)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C60H40N2/c1-3-17-47(18-4-1)61(57-23-11-15-41-13-7-9-21-53(41)57)49-33-25-43(26-34-49)51-37-29-45-32-40-56-52(38-30-46-31-39-55(51)59(45)60(46)56)44-27-35-50(36-28-44)62(48-19-5-2-6-20-48)58-24-12-16-42-14-8-10-22-54(42)58/h1-40H
• InChIKey: YZSPYZHIQRTCPU-UHFFFAOYSA-N
• XLogP: 17.16
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.99
LogP ≤ 5	17.16
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-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine?

The IUPAC name of N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine (CID 58750828) is N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine.

What is the SMILES notation for N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine?

The canonical SMILES for N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine is c1ccc(N(c2ccc(-c3ccc4ccc5c(-c6ccc(N(c7ccccc7)c7cccc8ccccc78)cc6)ccc6ccc3c4c65)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine?

The InChIKey is YZSPYZHIQRTCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2/c1-3-17-47(18-4-1)61(57-23-11-15-41-13-7-9-21-53(41)57)49-33-25-43(26-34-49)51-37-29-45-32-40-56-52(38-30-46-31-39-55(51)59(45)60(46)56)44-27-35-50(36-28-44)62(48-19-5-2-6-20-48)58-24-12-16-42-14-8-10-22-54(42)58/h1-40H.

What are the key properties of N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine?

N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine has a molecular weight of 788.99 g/mol, XLogP of 17.16, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine is sourced from PubChem (CID 58750828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).