4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-N-[4-(N-[(Z)-3-methylhex-4-en-2-yl]anilino)phenyl]-1-N,1-N-diphenylcyclohepta-1,3,5-triene-1,4-diamine

C56H54N4 — CID 138666209

About 4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-N-[4-(N-[(Z)-3-methylhex-4-en-2-yl]anilino)phenyl]-1-N,1-N-diphenylcyclohepta-1,3,5-triene-1,4-diamine

4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-N-[4-(N-[(Z)-3-methylhex-4-en-2-yl]anilino)phenyl]-1-N,1-N-diphenylcyclohepta-1,3,5-triene-1,4-diamine (PubChem CID 138666209) has the molecular formula C56H54N4 and a molecular weight of 783.08 g/mol. Its IUPAC name is 4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-N-[4-(N-[(Z)-3-methylhex-4-en-2-yl]anilino)phenyl]-1-N,1-N-diphenylcyclohepta-1,3,5-triene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-N-[4-(N-[(Z)-3-methylhex-4-en-2-yl]anilino)phenyl]-1-N,1-N-diphenylcyclohepta-1,3,5-triene-1,4-diamine
• PubChem CID: 138666209
• Molecular Formula: C56H54N4
• Molecular Weight: 783.08 g/mol
• Exact Mass: 782.43
• IUPAC Name: 4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-N-[4-(N-[(Z)-3-methylhex-4-en-2-yl]anilino)phenyl]-1-N,1-N-diphenylcyclohepta-1,3,5-triene-1,4-diamine
• SMILES: C/C=C\C(C)C(C)N(c1ccccc1)c1ccc(N(C2=CC=C(N(c3ccccc3)c3ccccc3)CC=C2)c2ccc(N(C3=CCCC=C3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C56H54N4/c1-4-21-44(2)45(3)57(46-22-10-5-11-23-46)53-36-38-55(39-37-53)60(56-42-40-54(41-43-56)59(49-28-16-8-17-29-49)50-30-18-9-19-31-50)52-33-20-32-51(34-35-52)58(47-24-12-6-13-25-47)48-26-14-7-15-27-48/h4-8,10-18,20-31,33-45H,9,19,32H2,1-3H3/b21-4-
• InChIKey: YJQDYGSNBKXQNA-IGLQUIOVSA-N
• XLogP: 15.50
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.08
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-N-[4-(N-[(Z)-3-methylhex-4-en-2-yl]anilino)phenyl]-1-N,1-N-diphenylcyclohepta-1,3,5-triene-1,4-diamine?

The IUPAC name of 4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-N-[4-(N-[(Z)-3-methylhex-4-en-2-yl]anilino)phenyl]-1-N,1-N-diphenylcyclohepta-1,3,5-triene-1,4-diamine (CID 138666209) is 4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-N-[4-(N-[(Z)-3-methylhex-4-en-2-yl]anilino)phenyl]-1-N,1-N-diphenylcyclohepta-1,3,5-triene-1,4-diamine.

What is the SMILES notation for 4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-N-[4-(N-[(Z)-3-methylhex-4-en-2-yl]anilino)phenyl]-1-N,1-N-diphenylcyclohepta-1,3,5-triene-1,4-diamine?

The canonical SMILES for 4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-N-[4-(N-[(Z)-3-methylhex-4-en-2-yl]anilino)phenyl]-1-N,1-N-diphenylcyclohepta-1,3,5-triene-1,4-diamine is C/C=C\C(C)C(C)N(c1ccccc1)c1ccc(N(C2=CC=C(N(c3ccccc3)c3ccccc3)CC=C2)c2ccc(N(C3=CCCC=C3)c3ccccc3)cc2)cc1.

What is the InChIKey of 4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-N-[4-(N-[(Z)-3-methylhex-4-en-2-yl]anilino)phenyl]-1-N,1-N-diphenylcyclohepta-1,3,5-triene-1,4-diamine?

The InChIKey is YJQDYGSNBKXQNA-IGLQUIOVSA-N. The full InChI is InChI=1S/C56H54N4/c1-4-21-44(2)45(3)57(46-22-10-5-11-23-46)53-36-38-55(39-37-53)60(56-42-40-54(41-43-56)59(49-28-16-8-17-29-49)50-30-18-9-19-31-50)52-33-20-32-51(34-35-52)58(47-24-12-6-13-25-47)48-26-14-7-15-27-48/h4-8,10-18,20-31,33-45H,9,19,32H2,1-3H3/b21-4-.

What are the key properties of 4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-N-[4-(N-[(Z)-3-methylhex-4-en-2-yl]anilino)phenyl]-1-N,1-N-diphenylcyclohepta-1,3,5-triene-1,4-diamine?

4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-N-[4-(N-[(Z)-3-methylhex-4-en-2-yl]anilino)phenyl]-1-N,1-N-diphenylcyclohepta-1,3,5-triene-1,4-diamine has a molecular weight of 783.08 g/mol, XLogP of 15.50, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-N-[4-(N-[(Z)-3-methylhex-4-en-2-yl]anilino)phenyl]-1-N,1-N-diphenylcyclohepta-1,3,5-triene-1,4-diamine is sourced from PubChem (CID 138666209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).