N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline

C56H44N2 — CID 138467856

About N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline

N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline (PubChem CID 138467856) has the molecular formula C56H44N2 and a molecular weight of 744.98 g/mol. Its IUPAC name is N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline.

Molecular Properties

• Compound Name: N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline
• PubChem CID: 138467856
• Molecular Formula: C56H44N2
• Molecular Weight: 744.98 g/mol
• Exact Mass: 744.35
• IUPAC Name: N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline
• SMILES: C=C/C=C\c1c(C)c2ccccc2n1-c1cccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc(-c5ccc(C)cc5)c4)cc3)cc2)c1
• InChI: InChI=1S/C56H44N2/c1-4-5-20-55-41(3)54-19-9-10-21-56(54)58(55)53-18-12-17-49(39-53)46-30-36-52(37-31-46)57(50-32-26-43(27-33-50)42-13-7-6-8-14-42)51-34-28-45(29-35-51)48-16-11-15-47(38-48)44-24-22-40(2)23-25-44/h4-39H,1H2,2-3H3/b20-5-
• InChIKey: PBDLBBBWMNQAII-SDPNRITHSA-N
• XLogP: 15.58
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.98
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline?

The IUPAC name of N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline (CID 138467856) is N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline.

What is the SMILES notation for N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline?

The canonical SMILES for N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline is C=C/C=C\c1c(C)c2ccccc2n1-c1cccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc(-c5ccc(C)cc5)c4)cc3)cc2)c1.

What is the InChIKey of N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline?

The InChIKey is PBDLBBBWMNQAII-SDPNRITHSA-N. The full InChI is InChI=1S/C56H44N2/c1-4-5-20-55-41(3)54-19-9-10-21-56(54)58(55)53-18-12-17-49(39-53)46-30-36-52(37-31-46)57(50-32-26-43(27-33-50)42-13-7-6-8-14-42)51-34-28-45(29-35-51)48-16-11-15-47(38-48)44-24-22-40(2)23-25-44/h4-39H,1H2,2-3H3/b20-5-.

What are the key properties of N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline?

N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline has a molecular weight of 744.98 g/mol, XLogP of 15.58, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline is sourced from PubChem (CID 138467856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).