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

C63H43N3 — CID 139500970

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

9-[3-[4-(9,9-dimethylfluoren-4-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-phenylcarbazole (PubChem CID 139500970) has the molecular formula C63H43N3 and a molecular weight of 842.06 g/mol. Its IUPAC name is 9-[3-[4-(9,9-dimethylfluoren-4-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[3-[4-(9,9-dimethylfluoren-4-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
• PubChem CID: 139500970
• Molecular Formula: C63H43N3
• Molecular Weight: 842.06 g/mol
• Exact Mass: 841.35
• IUPAC Name: 9-[3-[4-(9,9-dimethylfluoren-4-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
• SMILES: CC1(C)c2ccccc2-c2c(-c3cc(-c4ccccc4)nc(-c4cc(-c5cc6ccccc6c6ccccc56)cc(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)c4)n3)cccc21
• InChI: InChI=1S/C63H43N3/c1-63(2)55-29-15-13-27-52(55)61-53(28-17-30-56(61)63)58-39-57(41-20-7-4-8-21-41)64-62(65-58)45-34-44(54-37-43-22-9-10-23-47(43)48-24-11-12-25-49(48)54)35-46(36-45)66-59-31-16-14-26-50(59)51-33-32-42(38-60(51)66)40-18-5-3-6-19-40/h3-39H,1-2H3
• InChIKey: MZQFGZXWAMHZGP-UHFFFAOYSA-N
• XLogP: 16.52
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.06
LogP ≤ 5	16.52
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-[4-(9,9-dimethylfluoren-4-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-phenylcarbazole?

The IUPAC name of 9-[3-[4-(9,9-dimethylfluoren-4-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-phenylcarbazole (CID 139500970) is 9-[3-[4-(9,9-dimethylfluoren-4-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-phenylcarbazole.

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

The canonical SMILES for 9-[3-[4-(9,9-dimethylfluoren-4-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-phenylcarbazole is CC1(C)c2ccccc2-c2c(-c3cc(-c4ccccc4)nc(-c4cc(-c5cc6ccccc6c6ccccc56)cc(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)c4)n3)cccc21.

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

The InChIKey is MZQFGZXWAMHZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H43N3/c1-63(2)55-29-15-13-27-52(55)61-53(28-17-30-56(61)63)58-39-57(41-20-7-4-8-21-41)64-62(65-58)45-34-44(54-37-43-22-9-10-23-47(43)48-24-11-12-25-49(48)54)35-46(36-45)66-59-31-16-14-26-50(59)51-33-32-42(38-60(51)66)40-18-5-3-6-19-40/h3-39H,1-2H3.

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

9-[3-[4-(9,9-dimethylfluoren-4-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-phenylcarbazole has a molecular weight of 842.06 g/mol, XLogP of 16.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-(9,9-dimethylfluoren-4-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-phenylcarbazole is sourced from PubChem (CID 139500970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).