N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-isocyanophenyl)-9,9-dimethyl-7-phenylfluoren-2-amine

C52H36N2O — CID 88534205

About N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-isocyanophenyl)-9,9-dimethyl-7-phenylfluoren-2-amine

N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-isocyanophenyl)-9,9-dimethyl-7-phenylfluoren-2-amine (PubChem CID 88534205) has the molecular formula C52H36N2O and a molecular weight of 704.87 g/mol. Its IUPAC name is N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-isocyanophenyl)-9,9-dimethyl-7-phenylfluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-isocyanophenyl)-9,9-dimethyl-7-phenylfluoren-2-amine
• PubChem CID: 88534205
• Molecular Formula: C52H36N2O
• Molecular Weight: 704.87 g/mol
• Exact Mass: 704.28
• IUPAC Name: N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-isocyanophenyl)-9,9-dimethyl-7-phenylfluoren-2-amine
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)c2ccc3c(c2)C(C)(C)c2cc(-c4ccccc4)ccc2-3)cc1
• InChI: InChI=1S/C52H36N2O/c1-52(2)48-32-38(34-10-5-4-6-11-34)22-30-44(48)45-31-29-42(33-49(45)52)54(41-27-23-39(53-3)24-28-41)40-25-20-36(21-26-40)35-16-18-37(19-17-35)43-13-9-14-47-46-12-7-8-15-50(46)55-51(43)47/h4-33H,1-2H3
• InChIKey: NXEVRCKXCXQOCK-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 20.74 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.87
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-isocyanophenyl)-9,9-dimethyl-7-phenylfluoren-2-amine?

The IUPAC name of N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-isocyanophenyl)-9,9-dimethyl-7-phenylfluoren-2-amine (CID 88534205) is N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-isocyanophenyl)-9,9-dimethyl-7-phenylfluoren-2-amine.

What is the SMILES notation for N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-isocyanophenyl)-9,9-dimethyl-7-phenylfluoren-2-amine?

The canonical SMILES for N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-isocyanophenyl)-9,9-dimethyl-7-phenylfluoren-2-amine is [C-]#[N+]c1ccc(N(c2ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)c2ccc3c(c2)C(C)(C)c2cc(-c4ccccc4)ccc2-3)cc1.

What is the InChIKey of N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-isocyanophenyl)-9,9-dimethyl-7-phenylfluoren-2-amine?

The InChIKey is NXEVRCKXCXQOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2O/c1-52(2)48-32-38(34-10-5-4-6-11-34)22-30-44(48)45-31-29-42(33-49(45)52)54(41-27-23-39(53-3)24-28-41)40-25-20-36(21-26-40)35-16-18-37(19-17-35)43-13-9-14-47-46-12-7-8-15-50(46)55-51(43)47/h4-33H,1-2H3.

What are the key properties of N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-isocyanophenyl)-9,9-dimethyl-7-phenylfluoren-2-amine?

N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-isocyanophenyl)-9,9-dimethyl-7-phenylfluoren-2-amine has a molecular weight of 704.87 g/mol, XLogP of 14.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-isocyanophenyl)-9,9-dimethyl-7-phenylfluoren-2-amine is sourced from PubChem (CID 88534205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).