N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine

C76H50N2 — CID 59307963

About N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine

N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine (PubChem CID 59307963) has the molecular formula C76H50N2 and a molecular weight of 991.25 g/mol. Its IUPAC name is N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
• PubChem CID: 59307963
• Molecular Formula: C76H50N2
• Molecular Weight: 991.25 g/mol
• Exact Mass: 990.40
• IUPAC Name: N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
• SMILES: c1ccc(-c2cc(-c3ccc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)cc3)c3c4ccccc4c4ccccc4c3c2-c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2)cc1
• InChI: InChI=1S/C76H50N2/c1-2-20-55(21-3-1)72-50-73(56-34-38-62(39-35-56)77(64-42-30-51-16-4-8-22-58(51)46-64)65-43-31-52-17-5-9-23-59(52)47-65)75-70-28-14-12-26-68(70)69-27-13-15-29-71(69)76(75)74(72)57-36-40-63(41-37-57)78(66-44-32-53-18-6-10-24-60(53)48-66)67-45-33-54-19-7-11-25-61(54)49-67/h1-50H
• InChIKey: MXKJCQMRGZNPCZ-UHFFFAOYSA-N
• XLogP: 21.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.25
LogP ≤ 5	21.70
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 N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine?

The IUPAC name of N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine (CID 59307963) is N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine.

What is the SMILES notation for N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine?

The canonical SMILES for N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine is c1ccc(-c2cc(-c3ccc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)cc3)c3c4ccccc4c4ccccc4c3c2-c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2)cc1.

What is the InChIKey of N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine?

The InChIKey is MXKJCQMRGZNPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H50N2/c1-2-20-55(21-3-1)72-50-73(56-34-38-62(39-35-56)77(64-42-30-51-16-4-8-22-58(51)46-64)65-43-31-52-17-5-9-23-59(52)47-65)75-70-28-14-12-26-68(70)69-27-13-15-29-71(69)76(75)74(72)57-36-40-63(41-37-57)78(66-44-32-53-18-6-10-24-60(53)48-66)67-45-33-54-19-7-11-25-61(54)49-67/h1-50H.

What are the key properties of N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine?

N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine has a molecular weight of 991.25 g/mol, XLogP of 21.70, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine is sourced from PubChem (CID 59307963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).