9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]-N-(4-methylphenyl)-9-phenylfluoren-2-amine

C44H38N2 — CID 144815980

About 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]-N-(4-methylphenyl)-9-phenylfluoren-2-amine

9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]-N-(4-methylphenyl)-9-phenylfluoren-2-amine (PubChem CID 144815980) has the molecular formula C44H38N2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]-N-(4-methylphenyl)-9-phenylfluoren-2-amine.

Molecular Properties

• Compound Name: 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]-N-(4-methylphenyl)-9-phenylfluoren-2-amine
• PubChem CID: 144815980
• Molecular Formula: C44H38N2
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.30
• IUPAC Name: 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]-N-(4-methylphenyl)-9-phenylfluoren-2-amine
• SMILES: [H]/N=C/C=C\C(=C)c1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C(/C(C=C)=C/C=C\C)(c2ccccc2)c2ccccc2-3)cc1
• InChI: InChI=1S/C44H38N2/c1-5-7-15-35(6-2)44(36-16-9-8-10-17-36)42-19-12-11-18-40(42)41-29-28-39(31-43(41)44)46(37-24-20-32(3)21-25-37)38-26-22-34(23-27-38)33(4)14-13-30-45/h5-31,45H,2,4H2,1,3H3/b7-5-,14-13-,35-15+,45-30+
• InChIKey: JSGIQCZGOXGHET-AFMGJWFSSA-N
• XLogP: 11.69
• TPSA: 27.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]-N-(4-methylphenyl)-9-phenylfluoren-2-amine?

The IUPAC name of 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]-N-(4-methylphenyl)-9-phenylfluoren-2-amine (CID 144815980) is 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]-N-(4-methylphenyl)-9-phenylfluoren-2-amine.

What is the SMILES notation for 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]-N-(4-methylphenyl)-9-phenylfluoren-2-amine?

The canonical SMILES for 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]-N-(4-methylphenyl)-9-phenylfluoren-2-amine is [H]/N=C/C=C\C(=C)c1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C(/C(C=C)=C/C=C\C)(c2ccccc2)c2ccccc2-3)cc1.

What is the InChIKey of 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]-N-(4-methylphenyl)-9-phenylfluoren-2-amine?

The InChIKey is JSGIQCZGOXGHET-AFMGJWFSSA-N. The full InChI is InChI=1S/C44H38N2/c1-5-7-15-35(6-2)44(36-16-9-8-10-17-36)42-19-12-11-18-40(42)41-29-28-39(31-43(41)44)46(37-24-20-32(3)21-25-37)38-26-22-34(23-27-38)33(4)14-13-30-45/h5-31,45H,2,4H2,1,3H3/b7-5-,14-13-,35-15+,45-30+.

What are the key properties of 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]-N-(4-methylphenyl)-9-phenylfluoren-2-amine?

9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]-N-(4-methylphenyl)-9-phenylfluoren-2-amine has a molecular weight of 594.80 g/mol, XLogP of 11.69, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]-N-(4-methylphenyl)-9-phenylfluoren-2-amine is sourced from PubChem (CID 144815980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).