4-N-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-4-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]benzene-1,4-diamine

C54H45N5 — CID 145386812

About 4-N-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-4-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]benzene-1,4-diamine

4-N-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-4-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]benzene-1,4-diamine (PubChem CID 145386812) has the molecular formula C54H45N5 and a molecular weight of 763.99 g/mol. Its IUPAC name is 4-N-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-4-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-4-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]benzene-1,4-diamine
• PubChem CID: 145386812
• Molecular Formula: C54H45N5
• Molecular Weight: 763.99 g/mol
• Exact Mass: 763.37
• IUPAC Name: 4-N-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-4-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]benzene-1,4-diamine
• SMILES: [H]/N=C1\C=CC=C\C1=N\Nc1ccc(N(/C(C=C)=C/C=C)c2ccc(-c3ccc(N(C4=CCCC=C4)c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C54H45N5/c1-3-13-47(4-2)58(52-38-30-46(31-39-52)56-57-54-19-12-11-18-53(54)55)49-32-24-44(25-33-49)45-28-36-51(37-29-45)59(48-16-9-6-10-17-48)50-34-26-43(27-35-50)42-22-20-41(21-23-42)40-14-7-5-8-15-40/h3-5,7-9,11-39,55-56H,1-2,6,10H2/b47-13+,55-53+,57-54-
• InChIKey: PXTQKJXCGQGPAX-WNEUZETJSA-N
• XLogP: 14.37
• TPSA: 54.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.99
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-4-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]benzene-1,4-diamine?

The IUPAC name of 4-N-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-4-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]benzene-1,4-diamine (CID 145386812) is 4-N-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-4-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]benzene-1,4-diamine.

What is the SMILES notation for 4-N-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-4-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]benzene-1,4-diamine?

The canonical SMILES for 4-N-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-4-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]benzene-1,4-diamine is [H]/N=C1\C=CC=C\C1=N\Nc1ccc(N(/C(C=C)=C/C=C)c2ccc(-c3ccc(N(C4=CCCC=C4)c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-N-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-4-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]benzene-1,4-diamine?

The InChIKey is PXTQKJXCGQGPAX-WNEUZETJSA-N. The full InChI is InChI=1S/C54H45N5/c1-3-13-47(4-2)58(52-38-30-46(31-39-52)56-57-54-19-12-11-18-53(54)55)49-32-24-44(25-33-49)45-28-36-51(37-29-45)59(48-16-9-6-10-17-48)50-34-26-43(27-35-50)42-22-20-41(21-23-42)40-14-7-5-8-15-40/h3-5,7-9,11-39,55-56H,1-2,6,10H2/b47-13+,55-53+,57-54-.

What are the key properties of 4-N-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-4-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]benzene-1,4-diamine?

4-N-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-4-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]benzene-1,4-diamine has a molecular weight of 763.99 g/mol, XLogP of 14.37, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-4-N-[(3E)-hexa-1,3,5-trien-3-yl]-1-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]benzene-1,4-diamine is sourced from PubChem (CID 145386812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).