6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]pyrazolo[1,5-f]phenanthridine

C59H39N3O2 — CID 59358679

About 6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]pyrazolo[1,5-f]phenanthridine

6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]pyrazolo[1,5-f]phenanthridine (PubChem CID 59358679) has the molecular formula C59H39N3O2 and a molecular weight of 821.98 g/mol. Its IUPAC name is 6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]pyrazolo[1,5-f]phenanthridine.

Molecular Properties

• Compound Name: 6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]pyrazolo[1,5-f]phenanthridine
• PubChem CID: 59358679
• Molecular Formula: C59H39N3O2
• Molecular Weight: 821.98 g/mol
• Exact Mass: 821.30
• IUPAC Name: 6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]pyrazolo[1,5-f]phenanthridine
• SMILES: COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3oc4ccc(-c5ccc6c(c5)c5ccccc5n5nccc65)cc4c3c2)cc1
• InChI: InChI=1S/C59H39N3O2/c1-36-30-47(38-10-4-3-5-11-38)59(63-2)48(31-36)39-18-16-37(17-19-39)40-21-25-54-50(33-40)45-13-6-8-14-53(45)61(54)43-23-27-58-52(35-43)51-34-42(22-26-57(51)64-58)41-20-24-46-49(32-41)44-12-7-9-15-55(44)62-56(46)28-29-60-62/h3-35H,1-2H3
• InChIKey: MBKPFXMDBAKHHR-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 44.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.98
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]pyrazolo[1,5-f]phenanthridine?

The IUPAC name of 6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]pyrazolo[1,5-f]phenanthridine (CID 59358679) is 6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]pyrazolo[1,5-f]phenanthridine.

What is the SMILES notation for 6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]pyrazolo[1,5-f]phenanthridine?

The canonical SMILES for 6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]pyrazolo[1,5-f]phenanthridine is COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3oc4ccc(-c5ccc6c(c5)c5ccccc5n5nccc65)cc4c3c2)cc1.

What is the InChIKey of 6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]pyrazolo[1,5-f]phenanthridine?

The InChIKey is MBKPFXMDBAKHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N3O2/c1-36-30-47(38-10-4-3-5-11-38)59(63-2)48(31-36)39-18-16-37(17-19-39)40-21-25-54-50(33-40)45-13-6-8-14-53(45)61(54)43-23-27-58-52(35-43)51-34-42(22-26-57(51)64-58)41-20-24-46-49(32-41)44-12-7-9-15-55(44)62-56(46)28-29-60-62/h3-35H,1-2H3.

What are the key properties of 6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]pyrazolo[1,5-f]phenanthridine?

6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]pyrazolo[1,5-f]phenanthridine has a molecular weight of 821.98 g/mol, XLogP of 15.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazol-9-yl]dibenzofuran-2-yl]pyrazolo[1,5-f]phenanthridine is sourced from PubChem (CID 59358679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).