7,7,9-trimethyl-N-[3-methyl-4-[(2Z,4Z)-6-methylhepta-2,4,6-trienyl]phenyl]-N-phenylbenzo[c]fluoren-5-amine

C41H39N — CID 144613777

About 7,7,9-trimethyl-N-[3-methyl-4-[(2Z,4Z)-6-methylhepta-2,4,6-trienyl]phenyl]-N-phenylbenzo[c]fluoren-5-amine

7,7,9-trimethyl-N-[3-methyl-4-[(2Z,4Z)-6-methylhepta-2,4,6-trienyl]phenyl]-N-phenylbenzo[c]fluoren-5-amine (PubChem CID 144613777) has the molecular formula C41H39N and a molecular weight of 545.77 g/mol. Its IUPAC name is 7,7,9-trimethyl-N-[3-methyl-4-[(2Z,4Z)-6-methylhepta-2,4,6-trienyl]phenyl]-N-phenylbenzo[c]fluoren-5-amine.

Molecular Properties

• Compound Name: 7,7,9-trimethyl-N-[3-methyl-4-[(2Z,4Z)-6-methylhepta-2,4,6-trienyl]phenyl]-N-phenylbenzo[c]fluoren-5-amine
• PubChem CID: 144613777
• Molecular Formula: C41H39N
• Molecular Weight: 545.77 g/mol
• Exact Mass: 545.31
• IUPAC Name: 7,7,9-trimethyl-N-[3-methyl-4-[(2Z,4Z)-6-methylhepta-2,4,6-trienyl]phenyl]-N-phenylbenzo[c]fluoren-5-amine
• SMILES: C=C(C)/C=C\C=C/Cc1ccc(N(c2ccccc2)c2cc3c(c4ccccc24)-c2ccc(C)cc2C3(C)C)cc1C
• InChI: InChI=1S/C41H39N/c1-28(2)15-9-7-10-16-31-22-23-33(26-30(31)4)42(32-17-11-8-12-18-32)39-27-38-40(35-20-14-13-19-34(35)39)36-24-21-29(3)25-37(36)41(38,5)6/h7-15,17-27H,1,16H2,2-6H3/b10-7-,15-9-
• InChIKey: CIBNPWDEROHXKR-IVXGHESWSA-N
• XLogP: 11.46
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.77
LogP ≤ 5	11.46
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 7,7,9-trimethyl-N-[3-methyl-4-[(2Z,4Z)-6-methylhepta-2,4,6-trienyl]phenyl]-N-phenylbenzo[c]fluoren-5-amine?

The IUPAC name of 7,7,9-trimethyl-N-[3-methyl-4-[(2Z,4Z)-6-methylhepta-2,4,6-trienyl]phenyl]-N-phenylbenzo[c]fluoren-5-amine (CID 144613777) is 7,7,9-trimethyl-N-[3-methyl-4-[(2Z,4Z)-6-methylhepta-2,4,6-trienyl]phenyl]-N-phenylbenzo[c]fluoren-5-amine.

What is the SMILES notation for 7,7,9-trimethyl-N-[3-methyl-4-[(2Z,4Z)-6-methylhepta-2,4,6-trienyl]phenyl]-N-phenylbenzo[c]fluoren-5-amine?

The canonical SMILES for 7,7,9-trimethyl-N-[3-methyl-4-[(2Z,4Z)-6-methylhepta-2,4,6-trienyl]phenyl]-N-phenylbenzo[c]fluoren-5-amine is C=C(C)/C=C\C=C/Cc1ccc(N(c2ccccc2)c2cc3c(c4ccccc24)-c2ccc(C)cc2C3(C)C)cc1C.

What is the InChIKey of 7,7,9-trimethyl-N-[3-methyl-4-[(2Z,4Z)-6-methylhepta-2,4,6-trienyl]phenyl]-N-phenylbenzo[c]fluoren-5-amine?

The InChIKey is CIBNPWDEROHXKR-IVXGHESWSA-N. The full InChI is InChI=1S/C41H39N/c1-28(2)15-9-7-10-16-31-22-23-33(26-30(31)4)42(32-17-11-8-12-18-32)39-27-38-40(35-20-14-13-19-34(35)39)36-24-21-29(3)25-37(36)41(38,5)6/h7-15,17-27H,1,16H2,2-6H3/b10-7-,15-9-.

What are the key properties of 7,7,9-trimethyl-N-[3-methyl-4-[(2Z,4Z)-6-methylhepta-2,4,6-trienyl]phenyl]-N-phenylbenzo[c]fluoren-5-amine?

7,7,9-trimethyl-N-[3-methyl-4-[(2Z,4Z)-6-methylhepta-2,4,6-trienyl]phenyl]-N-phenylbenzo[c]fluoren-5-amine has a molecular weight of 545.77 g/mol, XLogP of 11.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,9-trimethyl-N-[3-methyl-4-[(2Z,4Z)-6-methylhepta-2,4,6-trienyl]phenyl]-N-phenylbenzo[c]fluoren-5-amine is sourced from PubChem (CID 144613777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).