N-[4-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine

C50H42N2 — CID 145407742

About N-[4-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine

N-[4-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine (PubChem CID 145407742) has the molecular formula C50H42N2 and a molecular weight of 670.90 g/mol. Its IUPAC name is N-[4-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
• PubChem CID: 145407742
• Molecular Formula: C50H42N2
• Molecular Weight: 670.90 g/mol
• Exact Mass: 670.33
• IUPAC Name: N-[4-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
• SMILES: C=Cc1cccc(N(C(/C=C\C)=C/C)c2ccc(-c3ccccc3-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c1C=C
• InChI: InChI=1S/C50H42N2/c1-5-18-41(7-3)51(49-27-16-20-37(6-2)45(49)8-4)43-33-29-39(30-34-43)46-24-14-15-25-47(46)40-31-35-44(36-32-40)52(42-22-10-9-11-23-42)50-28-17-21-38-19-12-13-26-48(38)50/h5-36H,2,4H2,1,3H3/b18-5-,41-7+
• InChIKey: WVZNIEOYBJGVOW-GGORBUDQSA-N
• XLogP: 14.55
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.90
LogP ≤ 5	14.55
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-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

The IUPAC name of N-[4-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine (CID 145407742) is N-[4-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine.

What is the SMILES notation for N-[4-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

The canonical SMILES for N-[4-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine is C=Cc1cccc(N(C(/C=C\C)=C/C)c2ccc(-c3ccccc3-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c1C=C.

What is the InChIKey of N-[4-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

The InChIKey is WVZNIEOYBJGVOW-GGORBUDQSA-N. The full InChI is InChI=1S/C50H42N2/c1-5-18-41(7-3)51(49-27-16-20-37(6-2)45(49)8-4)43-33-29-39(30-34-43)46-24-14-15-25-47(46)40-31-35-44(36-32-40)52(42-22-10-9-11-23-42)50-28-17-21-38-19-12-13-26-48(38)50/h5-36H,2,4H2,1,3H3/b18-5-,41-7+.

What are the key properties of N-[4-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

N-[4-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine has a molecular weight of 670.90 g/mol, XLogP of 14.55, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine is sourced from PubChem (CID 145407742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).