N-(3,5-dimethylphenyl)-9,9-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoren-2-amine

C55H46N2 — CID 89067791

About N-(3,5-dimethylphenyl)-9,9-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoren-2-amine

N-(3,5-dimethylphenyl)-9,9-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoren-2-amine (PubChem CID 89067791) has the molecular formula C55H46N2 and a molecular weight of 734.99 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-9,9-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoren-2-amine.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-9,9-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoren-2-amine
• PubChem CID: 89067791
• Molecular Formula: C55H46N2
• Molecular Weight: 734.99 g/mol
• Exact Mass: 734.37
• IUPAC Name: N-(3,5-dimethylphenyl)-9,9-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoren-2-amine
• SMILES: Cc1cc(C)cc(N(c2ccc(-c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c1
• InChI: InChI=1S/C55H46N2/c1-39-35-40(2)37-50(36-39)57(49-33-34-52-51-17-11-12-18-53(51)55(3,4)54(52)38-49)48-31-27-44(28-32-48)43-25-21-41(22-26-43)19-20-42-23-29-47(30-24-42)56(45-13-7-5-8-14-45)46-15-9-6-10-16-46/h5-38H,1-4H3/b20-19+
• InChIKey: HYAVHMWKBAOTLK-FMQUCBEESA-N
• XLogP: 15.39
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.99
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-9,9-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoren-2-amine?

The IUPAC name of N-(3,5-dimethylphenyl)-9,9-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoren-2-amine (CID 89067791) is N-(3,5-dimethylphenyl)-9,9-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoren-2-amine.

What is the SMILES notation for N-(3,5-dimethylphenyl)-9,9-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoren-2-amine?

The canonical SMILES for N-(3,5-dimethylphenyl)-9,9-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoren-2-amine is Cc1cc(C)cc(N(c2ccc(-c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c1.

What is the InChIKey of N-(3,5-dimethylphenyl)-9,9-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoren-2-amine?

The InChIKey is HYAVHMWKBAOTLK-FMQUCBEESA-N. The full InChI is InChI=1S/C55H46N2/c1-39-35-40(2)37-50(36-39)57(49-33-34-52-51-17-11-12-18-53(51)55(3,4)54(52)38-49)48-31-27-44(28-32-48)43-25-21-41(22-26-43)19-20-42-23-29-47(30-24-42)56(45-13-7-5-8-14-45)46-15-9-6-10-16-46/h5-38H,1-4H3/b20-19+.

What are the key properties of N-(3,5-dimethylphenyl)-9,9-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoren-2-amine?

N-(3,5-dimethylphenyl)-9,9-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoren-2-amine has a molecular weight of 734.99 g/mol, XLogP of 15.39, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-9,9-dimethyl-N-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]fluoren-2-amine is sourced from PubChem (CID 89067791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).