9-[3-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]carbazole

C67H43N3 — CID 139500828

About 9-[3-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]carbazole

9-[3-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]carbazole (PubChem CID 139500828) has the molecular formula C67H43N3 and a molecular weight of 890.10 g/mol. Its IUPAC name is 9-[3-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]carbazole
• PubChem CID: 139500828
• Molecular Formula: C67H43N3
• Molecular Weight: 890.10 g/mol
• Exact Mass: 889.35
• IUPAC Name: 9-[3-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]carbazole
• SMILES: c1ccc(-c2nc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-n4c5ccccc5c5ccccc54)c3)cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1
• InChI: InChI=1S/C67H43N3/c1-4-20-44(21-5-1)66-68-62(46-36-37-56-55-30-14-17-33-60(55)67(61(56)42-46,49-23-6-2-7-24-49)50-25-8-3-9-26-50)43-63(69-66)48-38-47(59-41-45-22-10-11-27-52(45)53-28-12-13-29-54(53)59)39-51(40-48)70-64-34-18-15-31-57(64)58-32-16-19-35-65(58)70/h1-43H
• InChIKey: TTWRDZJIHPPEPO-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.10
LogP ≤ 5	16.91
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 9-[3-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]carbazole?

The IUPAC name of 9-[3-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]carbazole (CID 139500828) is 9-[3-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]carbazole.

What is the SMILES notation for 9-[3-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]carbazole?

The canonical SMILES for 9-[3-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]carbazole is c1ccc(-c2nc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-n4c5ccccc5c5ccccc54)c3)cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1.

What is the InChIKey of 9-[3-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]carbazole?

The InChIKey is TTWRDZJIHPPEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H43N3/c1-4-20-44(21-5-1)66-68-62(46-36-37-56-55-30-14-17-33-60(55)67(61(56)42-46,49-23-6-2-7-24-49)50-25-8-3-9-26-50)43-63(69-66)48-38-47(59-41-45-22-10-11-27-52(45)53-28-12-13-29-54(53)59)39-51(40-48)70-64-34-18-15-31-57(64)58-32-16-19-35-65(58)70/h1-43H.

What are the key properties of 9-[3-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]carbazole?

9-[3-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]carbazole has a molecular weight of 890.10 g/mol, XLogP of 16.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]-5-phenanthren-9-ylphenyl]carbazole is sourced from PubChem (CID 139500828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).