9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-phenanthren-2-yl-6-(4-phenylphenyl)carbazole

C59H39NO — CID 118098873

About 9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-phenanthren-2-yl-6-(4-phenylphenyl)carbazole

9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-phenanthren-2-yl-6-(4-phenylphenyl)carbazole (PubChem CID 118098873) has the molecular formula C59H39NO and a molecular weight of 777.97 g/mol. Its IUPAC name is 9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-phenanthren-2-yl-6-(4-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-phenanthren-2-yl-6-(4-phenylphenyl)carbazole
• PubChem CID: 118098873
• Molecular Formula: C59H39NO
• Molecular Weight: 777.97 g/mol
• Exact Mass: 777.30
• IUPAC Name: 9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-phenanthren-2-yl-6-(4-phenylphenyl)carbazole
• SMILES: CC1(C)c2cc(-n3c4ccc(-c5ccc(-c6ccccc6)cc5)cc4c4cc(-c5ccc6c(ccc7ccccc76)c5)ccc43)ccc2-c2ccc3oc4ccccc4c3c21
• InChI: InChI=1S/C59H39NO/c1-59(2)52-35-44(25-27-47(52)48-28-31-56-57(58(48)59)49-14-8-9-15-55(49)61-56)60-53-29-23-41(38-18-16-37(17-19-38)36-10-4-3-5-11-36)33-50(53)51-34-42(24-30-54(51)60)40-22-26-46-43(32-40)21-20-39-12-6-7-13-45(39)46/h3-35H,1-2H3
• InChIKey: ACPMHQYWURNFCT-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.97
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-phenanthren-2-yl-6-(4-phenylphenyl)carbazole?

The IUPAC name of 9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-phenanthren-2-yl-6-(4-phenylphenyl)carbazole (CID 118098873) is 9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-phenanthren-2-yl-6-(4-phenylphenyl)carbazole.

What is the SMILES notation for 9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-phenanthren-2-yl-6-(4-phenylphenyl)carbazole?

The canonical SMILES for 9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-phenanthren-2-yl-6-(4-phenylphenyl)carbazole is CC1(C)c2cc(-n3c4ccc(-c5ccc(-c6ccccc6)cc5)cc4c4cc(-c5ccc6c(ccc7ccccc76)c5)ccc43)ccc2-c2ccc3oc4ccccc4c3c21.

What is the InChIKey of 9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-phenanthren-2-yl-6-(4-phenylphenyl)carbazole?

The InChIKey is ACPMHQYWURNFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39NO/c1-59(2)52-35-44(25-27-47(52)48-28-31-56-57(58(48)59)49-14-8-9-15-55(49)61-56)60-53-29-23-41(38-18-16-37(17-19-38)36-10-4-3-5-11-36)33-50(53)51-34-42(24-30-54(51)60)40-22-26-46-43(32-40)21-20-39-12-6-7-13-45(39)46/h3-35H,1-2H3.

What are the key properties of 9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-phenanthren-2-yl-6-(4-phenylphenyl)carbazole?

9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-phenanthren-2-yl-6-(4-phenylphenyl)carbazole has a molecular weight of 777.97 g/mol, XLogP of 16.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-phenanthren-2-yl-6-(4-phenylphenyl)carbazole is sourced from PubChem (CID 118098873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).