4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline

C66H49N3 — CID 58536455

About 4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline

4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 58536455) has the molecular formula C66H49N3 and a molecular weight of 884.14 g/mol. Its IUPAC name is 4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
• PubChem CID: 58536455
• Molecular Formula: C66H49N3
• Molecular Weight: 884.14 g/mol
• Exact Mass: 883.39
• IUPAC Name: 4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
• SMILES: C=C/C(=C\C=C\c1ccc2c(c1)c1ccccc1n2-c1ccccc1)N(c1ccccc1)c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C66H49N3/c1-2-56(27-17-18-49-30-47-66-64(48-49)63-28-15-16-29-65(63)69(66)58-25-13-6-14-26-58)67(57-23-11-5-12-24-57)59-39-35-54(36-40-59)55-37-45-62(46-38-55)68(60-41-31-52(32-42-60)50-19-7-3-8-20-50)61-43-33-53(34-44-61)51-21-9-4-10-22-51/h2-48H,1H2/b18-17+,56-27+
• InChIKey: PCGCTAZEEYYKQD-NRJKYSNISA-N
• XLogP: 18.18
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.14
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

The IUPAC name of 4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline (CID 58536455) is 4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline.

What is the SMILES notation for 4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

The canonical SMILES for 4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline is C=C/C(=C\C=C\c1ccc2c(c1)c1ccccc1n2-c1ccccc1)N(c1ccccc1)c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

The InChIKey is PCGCTAZEEYYKQD-NRJKYSNISA-N. The full InChI is InChI=1S/C66H49N3/c1-2-56(27-17-18-49-30-47-66-64(48-49)63-28-15-16-29-65(63)69(66)58-25-13-6-14-26-58)67(57-23-11-5-12-24-57)59-39-35-54(36-40-59)55-37-45-62(46-38-55)68(60-41-31-52(32-42-60)50-19-7-3-8-20-50)61-43-33-53(34-44-61)51-21-9-4-10-22-51/h2-48H,1H2/b18-17+,56-27+.

What are the key properties of 4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 884.14 g/mol, XLogP of 18.18, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-N-[4-[4-(N-[(3E,5E)-6-(9-phenylcarbazol-3-yl)hexa-1,3,5-trien-3-yl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 58536455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).