4-N-[4-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-ethyl-5-[(Z)-prop-1-enyl]triazol-2-yl]anilino]phenyl]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

C55H50N8 — CID 145386831

About 4-N-[4-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-ethyl-5-[(Z)-prop-1-enyl]triazol-2-yl]anilino]phenyl]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-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-ethyl-5-[(Z)-prop-1-enyl]triazol-2-yl]anilino]phenyl]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 145386831) has the molecular formula C55H50N8 and a molecular weight of 823.06 g/mol. Its IUPAC name is 4-N-[4-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-ethyl-5-[(Z)-prop-1-enyl]triazol-2-yl]anilino]phenyl]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-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-ethyl-5-[(Z)-prop-1-enyl]triazol-2-yl]anilino]phenyl]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: 145386831
• Molecular Formula: C55H50N8
• Molecular Weight: 823.06 g/mol
• Exact Mass: 822.42
• IUPAC Name: 4-N-[4-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-ethyl-5-[(Z)-prop-1-enyl]triazol-2-yl]anilino]phenyl]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(-c4ccc(N(C5=CCCC=C5)c5ccc(-n6nc(/C=C\C)c(CC)n6)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C55H50N8/c1-5-14-45(7-3)61(49-34-28-44(29-35-49)57-58-54-19-13-12-18-52(54)56)47-30-24-42(25-31-47)40-20-22-41(23-21-40)43-26-32-48(33-27-43)62(46-16-10-9-11-17-46)50-36-38-51(39-37-50)63-59-53(8-4)55(60-63)15-6-2/h5-7,10,12-39,56-57H,1,3,8-9,11H2,2,4H3/b15-6-,45-14+,56-52+,58-54-
• InChIKey: RQUCJOCNLFDOBF-GJPVGOCASA-N
• XLogP: 13.88
• TPSA: 85.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.06
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-ethyl-5-[(Z)-prop-1-enyl]triazol-2-yl]anilino]phenyl]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-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-ethyl-5-[(Z)-prop-1-enyl]triazol-2-yl]anilino]phenyl]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 145386831) is 4-N-[4-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-ethyl-5-[(Z)-prop-1-enyl]triazol-2-yl]anilino]phenyl]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-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-ethyl-5-[(Z)-prop-1-enyl]triazol-2-yl]anilino]phenyl]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-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-ethyl-5-[(Z)-prop-1-enyl]triazol-2-yl]anilino]phenyl]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(-c4ccc(N(C5=CCCC=C5)c5ccc(-n6nc(/C=C\C)c(CC)n6)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-N-[4-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-ethyl-5-[(Z)-prop-1-enyl]triazol-2-yl]anilino]phenyl]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 RQUCJOCNLFDOBF-GJPVGOCASA-N. The full InChI is InChI=1S/C55H50N8/c1-5-14-45(7-3)61(49-34-28-44(29-35-49)57-58-54-19-13-12-18-52(54)56)47-30-24-42(25-31-47)40-20-22-41(23-21-40)43-26-32-48(33-27-43)62(46-16-10-9-11-17-46)50-36-38-51(39-37-50)63-59-53(8-4)55(60-63)15-6-2/h5-7,10,12-39,56-57H,1,3,8-9,11H2,2,4H3/b15-6-,45-14+,56-52+,58-54-.

What are the key properties of 4-N-[4-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-ethyl-5-[(Z)-prop-1-enyl]triazol-2-yl]anilino]phenyl]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-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-ethyl-5-[(Z)-prop-1-enyl]triazol-2-yl]anilino]phenyl]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 823.06 g/mol, XLogP of 13.88, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-ethyl-5-[(Z)-prop-1-enyl]triazol-2-yl]anilino]phenyl]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 145386831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).