4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine

C₅₈H₅₄N₄ — CID 154968336

About 4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine

4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine (PubChem CID 154968336) has the molecular formula C₅₈H₅₄N₄ and a molecular weight of 807.10 g/mol. Its IUPAC name is 4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
• PubChem CID: 154968336
• Molecular Formula: C₅₈H₅₄N₄
• Molecular Weight: 807.10 g/mol
• Exact Mass: 806.43
• IUPAC Name: 4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
• SMILES: C=C/C=C\C(=C/C=C)N(c1ccccc1)c1ccc(N(c2ccc(N(/C(C=C)=C/C=C\C)c3ccccc3)cc2)c2ccc(N(C(/C=C\C)=C/C=C)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C58H54N4/c1-7-13-27-47(12-6)59(50-29-18-15-19-30-50)53-35-37-56(38-36-53)62(57-43-39-54(40-44-57)60(48(24-9-3)25-10-4)51-31-20-16-21-32-51)58-45-41-55(42-46-58)61(52-33-22-17-23-34-52)49(26-11-5)28-14-8-2/h7-46H,2-3,5-6H2,1,4H3/b13-7-,25-10-,28-14-,47-27+,48-24+,49-26+
• InChIKey: ITHZFTOQUZOHTC-VEFIDDKKSA-N
• XLogP: 16.67
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.10
LogP ≤ 5	16.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?

The IUPAC name of 4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine (CID 154968336) is 4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine.

What is the SMILES notation for 4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?

The canonical SMILES for 4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine is C=C/C=C\C(=C/C=C)N(c1ccccc1)c1ccc(N(c2ccc(N(/C(C=C)=C/C=C\C)c3ccccc3)cc2)c2ccc(N(C(/C=C\C)=C/C=C)c3ccccc3)cc2)cc1.

What is the InChIKey of 4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?

The InChIKey is ITHZFTOQUZOHTC-VEFIDDKKSA-N. The full InChI is InChI=1S/C58H54N4/c1-7-13-27-47(12-6)59(50-29-18-15-19-30-50)53-35-37-56(38-36-53)62(57-43-39-54(40-44-57)60(48(24-9-3)25-10-4)51-31-20-16-21-32-51)58-45-41-55(42-46-58)61(52-33-22-17-23-34-52)49(26-11-5)28-14-8-2/h7-46H,2-3,5-6H2,1,4H3/b13-7-,25-10-,28-14-,47-27+,48-24+,49-26+.

What are the key properties of 4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine?

4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine has a molecular weight of 807.10 g/mol, XLogP of 16.67, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1-N-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anilino)phenyl]-1-N-[4-(N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]anilino)phenyl]-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 154968336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154968336 — identifiers, structure, computed properties (public domain)

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