6-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-2-[3-(4-phenylpyrimidin-2-yl)phenyl]carbazole

C57H39N3 — CID 145327913

About 6-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-2-[3-(4-phenylpyrimidin-2-yl)phenyl]carbazole

6-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-2-[3-(4-phenylpyrimidin-2-yl)phenyl]carbazole (PubChem CID 145327913) has the molecular formula C57H39N3 and a molecular weight of 765.96 g/mol. Its IUPAC name is 6-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-2-[3-(4-phenylpyrimidin-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 6-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-2-[3-(4-phenylpyrimidin-2-yl)phenyl]carbazole
• PubChem CID: 145327913
• Molecular Formula: C57H39N3
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.31
• IUPAC Name: 6-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-2-[3-(4-phenylpyrimidin-2-yl)phenyl]carbazole
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccc(-c5cccc(-c6nccc(-c7ccccc7)n6)c5)cc3n4-c3ccc4c(ccc5ccccc54)c3)cc21
• InChI: InChI=1S/C57H39N3/c1-57(2)51-18-9-8-17-47(51)48-25-21-40(34-52(48)57)39-23-28-54-50(33-39)49-26-22-41(38-14-10-15-43(31-38)56-58-30-29-53(59-56)37-12-4-3-5-13-37)35-55(49)60(54)44-24-27-46-42(32-44)20-19-36-11-6-7-16-45(36)46/h3-35H,1-2H3
• InChIKey: VOJRNEDQZMEBIG-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	14.85
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 6-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-2-[3-(4-phenylpyrimidin-2-yl)phenyl]carbazole?

The IUPAC name of 6-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-2-[3-(4-phenylpyrimidin-2-yl)phenyl]carbazole (CID 145327913) is 6-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-2-[3-(4-phenylpyrimidin-2-yl)phenyl]carbazole.

What is the SMILES notation for 6-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-2-[3-(4-phenylpyrimidin-2-yl)phenyl]carbazole?

The canonical SMILES for 6-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-2-[3-(4-phenylpyrimidin-2-yl)phenyl]carbazole is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccc(-c5cccc(-c6nccc(-c7ccccc7)n6)c5)cc3n4-c3ccc4c(ccc5ccccc54)c3)cc21.

What is the InChIKey of 6-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-2-[3-(4-phenylpyrimidin-2-yl)phenyl]carbazole?

The InChIKey is VOJRNEDQZMEBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N3/c1-57(2)51-18-9-8-17-47(51)48-25-21-40(34-52(48)57)39-23-28-54-50(33-39)49-26-22-41(38-14-10-15-43(31-38)56-58-30-29-53(59-56)37-12-4-3-5-13-37)35-55(49)60(54)44-24-27-46-42(32-44)20-19-36-11-6-7-16-45(36)46/h3-35H,1-2H3.

What are the key properties of 6-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-2-[3-(4-phenylpyrimidin-2-yl)phenyl]carbazole?

6-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-2-[3-(4-phenylpyrimidin-2-yl)phenyl]carbazole has a molecular weight of 765.96 g/mol, XLogP of 14.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-2-[3-(4-phenylpyrimidin-2-yl)phenyl]carbazole is sourced from PubChem (CID 145327913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).