4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline

C55H47N — CID 142540856

About 4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline

4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline (PubChem CID 142540856) has the molecular formula C55H47N and a molecular weight of 721.99 g/mol. Its IUPAC name is 4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline
• PubChem CID: 142540856
• Molecular Formula: C55H47N
• Molecular Weight: 721.99 g/mol
• Exact Mass: 721.37
• IUPAC Name: 4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline
• SMILES: C=C/C=C(\C=C/C)c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(c4)-c4cc6c(cc4C5(C)C)-c4ccccc4C6(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C55H47N/c1-7-14-37(15-8-2)38-20-22-39(23-21-38)40-24-29-44(30-25-40)56(43-16-10-9-11-17-43)45-31-26-41(27-32-45)42-28-33-51-47(34-42)49-36-52-48(35-53(49)55(51,5)6)46-18-12-13-19-50(46)54(52,3)4/h7-36H,1H2,2-6H3/b15-8-,37-14+
• InChIKey: JBDQLNRIPRJBAI-RDCLKSQYSA-N
• XLogP: 15.25
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.99
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline?

The IUPAC name of 4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline (CID 142540856) is 4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline.

What is the SMILES notation for 4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline?

The canonical SMILES for 4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline is C=C/C=C(\C=C/C)c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(c4)-c4cc6c(cc4C5(C)C)-c4ccccc4C6(C)C)cc3)cc2)cc1.

What is the InChIKey of 4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline?

The InChIKey is JBDQLNRIPRJBAI-RDCLKSQYSA-N. The full InChI is InChI=1S/C55H47N/c1-7-14-37(15-8-2)38-20-22-39(23-21-38)40-24-29-44(30-25-40)56(43-16-10-9-11-17-43)45-31-26-41(27-32-45)42-28-33-51-47(34-42)49-36-52-48(35-53(49)55(51,5)6)46-18-12-13-19-50(46)54(52,3)4/h7-36H,1H2,2-6H3/b15-8-,37-14+.

What are the key properties of 4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline?

4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline has a molecular weight of 721.99 g/mol, XLogP of 15.25, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline is sourced from PubChem (CID 142540856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).