2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline

C48H38N2 — CID 160604263

About 2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline

2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline (PubChem CID 160604263) has the molecular formula C48H38N2 and a molecular weight of 650.89 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline
• PubChem CID: 160604263
• Molecular Formula: C48H38N2
• Molecular Weight: 650.89 g/mol
• Exact Mass: 650.35
• IUPAC Name: 2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline
• SMILES: [2H]c1c([2H])c(N(c2ccccc2)c2ccc(/C(C=C)=C/C=C)cc2)c([2H])c([2H])c1-c1c([2H])c([2H])c(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C48H38N2/c1-3-14-37(4-2)39-21-29-45(30-22-39)49(43-17-10-6-11-18-43)47-33-25-41(26-34-47)42-27-35-48(36-28-42)50(44-19-12-7-13-20-44)46-31-23-40(24-32-46)38-15-8-5-9-16-38/h3-36H,1-2H2/b37-14+/i25D,26D,27D,28D,33D,34D,35D,36D
• InChIKey: LMLGSLFIXHAECD-WSPLRIKXSA-N
• XLogP: 13.72
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.89
LogP ≤ 5	13.72
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 2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline (CID 160604263) is 2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline.

What is the SMILES notation for 2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline?

The canonical SMILES for 2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline is [2H]c1c([2H])c(N(c2ccccc2)c2ccc(/C(C=C)=C/C=C)cc2)c([2H])c([2H])c1-c1c([2H])c([2H])c(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c([2H])c1[2H].

What is the InChIKey of 2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline?

The InChIKey is LMLGSLFIXHAECD-WSPLRIKXSA-N. The full InChI is InChI=1S/C48H38N2/c1-3-14-37(4-2)39-21-29-45(30-22-39)49(43-17-10-6-11-18-43)47-33-25-41(26-34-47)42-27-35-48(36-28-42)50(44-19-12-7-13-20-44)46-31-23-40(24-32-46)38-15-8-5-9-16-38/h3-36H,1-2H2/b37-14+/i25D,26D,27D,28D,33D,34D,35D,36D.

What are the key properties of 2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline?

2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline has a molecular weight of 650.89 g/mol, XLogP of 13.72, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline is sourced from PubChem (CID 160604263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).