N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-3-yl-N-(4-phenanthren-2-ylphenyl)aniline

C68H44N2O — CID 153314977

About N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-3-yl-N-(4-phenanthren-2-ylphenyl)aniline

N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-3-yl-N-(4-phenanthren-2-ylphenyl)aniline (PubChem CID 153314977) has the molecular formula C68H44N2O and a molecular weight of 905.11 g/mol. Its IUPAC name is N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-3-yl-N-(4-phenanthren-2-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-3-yl-N-(4-phenanthren-2-ylphenyl)aniline
• PubChem CID: 153314977
• Molecular Formula: C68H44N2O
• Molecular Weight: 905.11 g/mol
• Exact Mass: 904.35
• IUPAC Name: N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-3-yl-N-(4-phenanthren-2-ylphenyl)aniline
• SMILES: c1cc(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccccc3-c3ccc4c(c3)oc3ccccc34)cc2)cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1
• InChI: InChI=1S/C68H44N2O/c1-2-18-57-47(13-1)27-28-52-42-51(33-39-58(52)57)46-31-37-55(38-32-46)69(64-23-7-3-19-59(64)53-34-40-63-62-22-6-10-26-67(62)71-68(63)44-53)54-35-29-45(30-36-54)48-14-11-15-49(41-48)50-16-12-17-56(43-50)70-65-24-8-4-20-60(65)61-21-5-9-25-66(61)70/h1-44H
• InChIKey: OQLRWDDTLSSFLV-UHFFFAOYSA-N
• XLogP: 19.13
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.11
LogP ≤ 5	19.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-3-yl-N-(4-phenanthren-2-ylphenyl)aniline?

The IUPAC name of N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-3-yl-N-(4-phenanthren-2-ylphenyl)aniline (CID 153314977) is N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-3-yl-N-(4-phenanthren-2-ylphenyl)aniline.

What is the SMILES notation for N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-3-yl-N-(4-phenanthren-2-ylphenyl)aniline?

The canonical SMILES for N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-3-yl-N-(4-phenanthren-2-ylphenyl)aniline is c1cc(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccccc3-c3ccc4c(c3)oc3ccccc34)cc2)cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1.

What is the InChIKey of N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-3-yl-N-(4-phenanthren-2-ylphenyl)aniline?

The InChIKey is OQLRWDDTLSSFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44N2O/c1-2-18-57-47(13-1)27-28-52-42-51(33-39-58(52)57)46-31-37-55(38-32-46)69(64-23-7-3-19-59(64)53-34-40-63-62-22-6-10-26-67(62)71-68(63)44-53)54-35-29-45(30-36-54)48-14-11-15-49(41-48)50-16-12-17-56(43-50)70-65-24-8-4-20-60(65)61-21-5-9-25-66(61)70/h1-44H.

What are the key properties of N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-3-yl-N-(4-phenanthren-2-ylphenyl)aniline?

N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-3-yl-N-(4-phenanthren-2-ylphenyl)aniline has a molecular weight of 905.11 g/mol, XLogP of 19.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-3-yl-N-(4-phenanthren-2-ylphenyl)aniline is sourced from PubChem (CID 153314977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).