N-phenyl-N-[4-[4-[5-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]cyclohexa-1,5-dien-3-yn-1-amine

C53H37N3 — CID 143800024

About N-phenyl-N-[4-[4-[5-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]cyclohexa-1,5-dien-3-yn-1-amine

N-phenyl-N-[4-[4-[5-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]cyclohexa-1,5-dien-3-yn-1-amine (PubChem CID 143800024) has the molecular formula C53H37N3 and a molecular weight of 715.90 g/mol. Its IUPAC name is N-phenyl-N-[4-[4-[5-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]cyclohexa-1,5-dien-3-yn-1-amine.

Molecular Properties

• Compound Name: N-phenyl-N-[4-[4-[5-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]cyclohexa-1,5-dien-3-yn-1-amine
• PubChem CID: 143800024
• Molecular Formula: C53H37N3
• Molecular Weight: 715.90 g/mol
• Exact Mass: 715.30
• IUPAC Name: N-phenyl-N-[4-[4-[5-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]cyclohexa-1,5-dien-3-yn-1-amine
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cncc(-c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)c4)cc3)cc2)cc#1
• InChI: InChI=1S/C53H37N3/c1-5-13-48(14-6-1)55(49-15-7-2-8-16-49)52-33-29-42(30-34-52)40-21-25-44(26-22-40)46-37-47(39-54-38-46)45-27-23-41(24-28-45)43-31-35-53(36-32-43)56(50-17-9-3-10-18-50)51-19-11-4-12-20-51/h1-3,5-11,13-39H
• InChIKey: BHIBOJFPLKAGNT-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.90
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-[4-[5-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]cyclohexa-1,5-dien-3-yn-1-amine?

The IUPAC name of N-phenyl-N-[4-[4-[5-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]cyclohexa-1,5-dien-3-yn-1-amine (CID 143800024) is N-phenyl-N-[4-[4-[5-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]cyclohexa-1,5-dien-3-yn-1-amine.

What is the SMILES notation for N-phenyl-N-[4-[4-[5-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]cyclohexa-1,5-dien-3-yn-1-amine?

The canonical SMILES for N-phenyl-N-[4-[4-[5-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]cyclohexa-1,5-dien-3-yn-1-amine is c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cncc(-c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)c4)cc3)cc2)cc#1.

What is the InChIKey of N-phenyl-N-[4-[4-[5-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]cyclohexa-1,5-dien-3-yn-1-amine?

The InChIKey is BHIBOJFPLKAGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N3/c1-5-13-48(14-6-1)55(49-15-7-2-8-16-49)52-33-29-42(30-34-52)40-21-25-44(26-22-40)46-37-47(39-54-38-46)45-27-23-41(24-28-45)43-31-35-53(36-32-43)56(50-17-9-3-10-18-50)51-19-11-4-12-20-51/h1-3,5-11,13-39H.

What are the key properties of N-phenyl-N-[4-[4-[5-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]cyclohexa-1,5-dien-3-yn-1-amine?

N-phenyl-N-[4-[4-[5-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]cyclohexa-1,5-dien-3-yn-1-amine has a molecular weight of 715.90 g/mol, XLogP of 14.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-[4-[4-[5-[4-[4-(N-phenylanilino)phenyl]phenyl]-3-pyridinyl]phenyl]phenyl]cyclohexa-1,5-dien-3-yn-1-amine is sourced from PubChem (CID 143800024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).