N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline

C54H32N2 — CID 153283376

About N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline

N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline (PubChem CID 153283376) has the molecular formula C54H32N2 and a molecular weight of 708.86 g/mol. Its IUPAC name is N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline.

Molecular Properties

• Compound Name: N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline
• PubChem CID: 153283376
• Molecular Formula: C54H32N2
• Molecular Weight: 708.86 g/mol
• Exact Mass: 708.26
• IUPAC Name: N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline
• SMILES: C#Cc1cccc(-c2cccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5cccc(C#C)c5C#C)cc4)cc3)c3cccc(C#C)c3C#C)c2)c1C#C
• InChI: InChI=1S/C54H32N2/c1-7-39-20-17-27-52(49(39)10-4)44-23-16-26-48(38-44)56(54-29-19-22-41(9-3)51(54)12-6)47-36-32-43(33-37-47)42-30-34-46(35-31-42)55(45-24-14-13-15-25-45)53-28-18-21-40(8-2)50(53)11-5/h1-6,13-38H
• InChIKey: DBZMYOAEXYCUEI-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.86
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline?

The IUPAC name of N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline (CID 153283376) is N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline.

What is the SMILES notation for N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline?

The canonical SMILES for N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline is C#Cc1cccc(-c2cccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5cccc(C#C)c5C#C)cc4)cc3)c3cccc(C#C)c3C#C)c2)c1C#C.

What is the InChIKey of N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline?

The InChIKey is DBZMYOAEXYCUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2/c1-7-39-20-17-27-52(49(39)10-4)44-23-16-26-48(38-44)56(54-29-19-22-41(9-3)51(54)12-6)47-36-32-43(33-37-47)42-30-34-46(35-31-42)55(45-24-14-13-15-25-45)53-28-18-21-40(8-2)50(53)11-5/h1-6,13-38H.

What are the key properties of N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline?

N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline has a molecular weight of 708.86 g/mol, XLogP of 11.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[N,3-bis(2,3-diethynylphenyl)anilino]phenyl]phenyl]-2,3-diethynyl-N-phenylaniline is sourced from PubChem (CID 153283376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).