N-[4-[3-[2-[3-[4-(N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N,4-diphenylaniline

C66H46N2 — CID 155274070

About N-[4-[3-[2-[3-[4-(N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N,4-diphenylaniline

N-[4-[3-[2-[3-[4-(N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N,4-diphenylaniline (PubChem CID 155274070) has the molecular formula C66H46N2 and a molecular weight of 867.11 g/mol. Its IUPAC name is N-[4-[3-[2-[3-[4-(N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N,4-diphenylaniline.

Molecular Properties

• Compound Name: N-[4-[3-[2-[3-[4-(N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N,4-diphenylaniline
• PubChem CID: 155274070
• Molecular Formula: C66H46N2
• Molecular Weight: 867.11 g/mol
• Exact Mass: 866.37
• IUPAC Name: N-[4-[3-[2-[3-[4-(N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N,4-diphenylaniline
• SMILES: c1cccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc(-c5ccccc5-c5cccc(-c6ccc(N(c7ccccc7)c7ccc(-c8ccccc8)cc7)cc6)c5)c4)cc3)cc2)c#1
• InChI: InChI=1S/C66H46N2/c1-5-17-49(18-6-1)51-31-39-61(40-32-51)67(59-25-9-3-10-26-59)63-43-35-53(36-44-63)55-21-15-23-57(47-55)65-29-13-14-30-66(65)58-24-16-22-56(48-58)54-37-45-64(46-38-54)68(60-27-11-4-12-28-60)62-41-33-52(34-42-62)50-19-7-2-8-20-50/h1-7,9-19,21-48H
• InChIKey: GPBZNLQAAYTMNZ-UHFFFAOYSA-N
• XLogP: 18.23
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.11
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-[3-[4-(N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N,4-diphenylaniline?

The IUPAC name of N-[4-[3-[2-[3-[4-(N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N,4-diphenylaniline (CID 155274070) is N-[4-[3-[2-[3-[4-(N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N,4-diphenylaniline.

What is the SMILES notation for N-[4-[3-[2-[3-[4-(N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N,4-diphenylaniline?

The canonical SMILES for N-[4-[3-[2-[3-[4-(N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N,4-diphenylaniline is c1cccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cccc(-c5ccccc5-c5cccc(-c6ccc(N(c7ccccc7)c7ccc(-c8ccccc8)cc7)cc6)c5)c4)cc3)cc2)c#1.

What is the InChIKey of N-[4-[3-[2-[3-[4-(N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N,4-diphenylaniline?

The InChIKey is GPBZNLQAAYTMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N2/c1-5-17-49(18-6-1)51-31-39-61(40-32-51)67(59-25-9-3-10-26-59)63-43-35-53(36-44-63)55-21-15-23-57(47-55)65-29-13-14-30-66(65)58-24-16-22-56(48-58)54-37-45-64(46-38-54)68(60-27-11-4-12-28-60)62-41-33-52(34-42-62)50-19-7-2-8-20-50/h1-7,9-19,21-48H.

What are the key properties of N-[4-[3-[2-[3-[4-(N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N,4-diphenylaniline?

N-[4-[3-[2-[3-[4-(N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N,4-diphenylaniline has a molecular weight of 867.11 g/mol, XLogP of 18.23, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[2-[3-[4-(N-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 155274070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).