N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine

C62H46N2 — CID 143561130

About N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine

N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine (PubChem CID 143561130) has the molecular formula C62H46N2 and a molecular weight of 819.06 g/mol. Its IUPAC name is N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine.

Molecular Properties

• Compound Name: N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine
• PubChem CID: 143561130
• Molecular Formula: C62H46N2
• Molecular Weight: 819.06 g/mol
• Exact Mass: 818.37
• IUPAC Name: N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine
• SMILES: C=CCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4c-5ccc5ccccc45)cc3)cc2)cc1
• InChI: InChI=1S/C62H46N2/c1-2-17-45-28-35-53(36-29-45)63(51-23-11-5-12-24-51)54-37-30-46(31-38-54)47-32-39-55(40-33-47)64(52-25-13-6-14-26-52)56-41-43-58-59-42-34-48-18-15-16-27-57(48)61(59)62(60(58)44-56,49-19-7-3-8-20-49)50-21-9-4-10-22-50/h2-16,18-44H,1,17H2
• InChIKey: HSRJKEXXKVEPIR-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.06
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine?

The IUPAC name of N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine (CID 143561130) is N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine.

What is the SMILES notation for N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine?

The canonical SMILES for N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine is C=CCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4c-5ccc5ccccc45)cc3)cc2)cc1.

What is the InChIKey of N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine?

The InChIKey is HSRJKEXXKVEPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46N2/c1-2-17-45-28-35-53(36-29-45)63(51-23-11-5-12-24-51)54-37-30-46(31-38-54)47-32-39-55(40-33-47)64(52-25-13-6-14-26-52)56-41-43-58-59-42-34-48-18-15-16-27-57(48)61(59)62(60(58)44-56,49-19-7-3-8-20-49)50-21-9-4-10-22-50/h2-16,18-44H,1,17H2.

What are the key properties of N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine?

N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine has a molecular weight of 819.06 g/mol, XLogP of 16.54, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine is sourced from PubChem (CID 143561130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).