N-(4-dibenzofuran-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline

C54H31F5N2O — CID 90194020

About N-(4-dibenzofuran-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline

N-(4-dibenzofuran-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline (PubChem CID 90194020) has the molecular formula C54H31F5N2O and a molecular weight of 818.85 g/mol. Its IUPAC name is N-(4-dibenzofuran-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline.

Molecular Properties

• Compound Name: N-(4-dibenzofuran-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline
• PubChem CID: 90194020
• Molecular Formula: C54H31F5N2O
• Molecular Weight: 818.85 g/mol
• Exact Mass: 818.24
• IUPAC Name: N-(4-dibenzofuran-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline
• SMILES: Fc1c(F)c(F)c(-c2ccc(N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)c(F)c1F
• InChI: InChI=1S/C54H31F5N2O/c55-50-49(51(56)53(58)54(59)52(50)57)34-18-26-40(27-19-34)60(39-24-16-33(17-25-39)36-20-28-43-42-11-5-7-13-47(42)62-48(43)31-36)38-22-14-32(15-23-38)35-21-29-46-44(30-35)41-10-4-6-12-45(41)61(46)37-8-2-1-3-9-37/h1-31H
• InChIKey: ASHUSMOOWPSIOK-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.85
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline?

The IUPAC name of N-(4-dibenzofuran-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline (CID 90194020) is N-(4-dibenzofuran-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline.

What is the SMILES notation for N-(4-dibenzofuran-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline?

The canonical SMILES for N-(4-dibenzofuran-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline is Fc1c(F)c(F)c(-c2ccc(N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)c(F)c1F.

What is the InChIKey of N-(4-dibenzofuran-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline?

The InChIKey is ASHUSMOOWPSIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31F5N2O/c55-50-49(51(56)53(58)54(59)52(50)57)34-18-26-40(27-19-34)60(39-24-16-33(17-25-39)36-20-28-43-42-11-5-7-13-47(42)62-48(43)31-36)38-22-14-32(15-23-38)35-21-29-46-44(30-35)41-10-4-6-12-45(41)61(46)37-8-2-1-3-9-37/h1-31H.

What are the key properties of N-(4-dibenzofuran-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline?

N-(4-dibenzofuran-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline has a molecular weight of 818.85 g/mol, XLogP of 15.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzofuran-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline is sourced from PubChem (CID 90194020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).