2-[7-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-9-(3-methylphenyl)benzo[c]fluoren-7-yl]aniline

C42H33N — CID 142293478

About 2-[7-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-9-(3-methylphenyl)benzo[c]fluoren-7-yl]aniline

2-[7-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-9-(3-methylphenyl)benzo[c]fluoren-7-yl]aniline (PubChem CID 142293478) has the molecular formula C42H33N and a molecular weight of 551.73 g/mol. Its IUPAC name is 2-[7-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-9-(3-methylphenyl)benzo[c]fluoren-7-yl]aniline.

Molecular Properties

• Compound Name: 2-[7-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-9-(3-methylphenyl)benzo[c]fluoren-7-yl]aniline
• PubChem CID: 142293478
• Molecular Formula: C42H33N
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.26
• IUPAC Name: 2-[7-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-9-(3-methylphenyl)benzo[c]fluoren-7-yl]aniline
• SMILES: C=C/C=C\C=C/c1ccccc1C1(c2ccccc2N)c2cc(-c3cccc(C)c3)ccc2-c2c1ccc1ccccc21
• InChI: InChI=1S/C42H33N/c1-3-4-5-6-16-31-17-8-10-20-36(31)42(37-21-11-12-22-40(37)43)38-26-24-30-15-7-9-19-34(30)41(38)35-25-23-33(28-39(35)42)32-18-13-14-29(2)27-32/h3-28H,1,43H2,2H3/b5-4-,16-6-
• InChIKey: BLRWQILHTBESAT-JARGQTFRSA-N
• XLogP: 10.52
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-9-(3-methylphenyl)benzo[c]fluoren-7-yl]aniline?

The IUPAC name of 2-[7-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-9-(3-methylphenyl)benzo[c]fluoren-7-yl]aniline (CID 142293478) is 2-[7-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-9-(3-methylphenyl)benzo[c]fluoren-7-yl]aniline.

What is the SMILES notation for 2-[7-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-9-(3-methylphenyl)benzo[c]fluoren-7-yl]aniline?

The canonical SMILES for 2-[7-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-9-(3-methylphenyl)benzo[c]fluoren-7-yl]aniline is C=C/C=C\C=C/c1ccccc1C1(c2ccccc2N)c2cc(-c3cccc(C)c3)ccc2-c2c1ccc1ccccc21.

What is the InChIKey of 2-[7-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-9-(3-methylphenyl)benzo[c]fluoren-7-yl]aniline?

The InChIKey is BLRWQILHTBESAT-JARGQTFRSA-N. The full InChI is InChI=1S/C42H33N/c1-3-4-5-6-16-31-17-8-10-20-36(31)42(37-21-11-12-22-40(37)43)38-26-24-30-15-7-9-19-34(30)41(38)35-25-23-33(28-39(35)42)32-18-13-14-29(2)27-32/h3-28H,1,43H2,2H3/b5-4-,16-6-.

What are the key properties of 2-[7-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-9-(3-methylphenyl)benzo[c]fluoren-7-yl]aniline?

2-[7-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-9-(3-methylphenyl)benzo[c]fluoren-7-yl]aniline has a molecular weight of 551.73 g/mol, XLogP of 10.52, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-9-(3-methylphenyl)benzo[c]fluoren-7-yl]aniline is sourced from PubChem (CID 142293478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).