9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole

C52H38N4 — CID 146397159

About 9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole

9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole (PubChem CID 146397159) has the molecular formula C52H38N4 and a molecular weight of 718.90 g/mol. Its IUPAC name is 9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole
• PubChem CID: 146397159
• Molecular Formula: C52H38N4
• Molecular Weight: 718.90 g/mol
• Exact Mass: 718.31
• IUPAC Name: 9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole
• SMILES: C=Cc1ccccc1-c1c(C)c2cc3c4ccccc4n(-c4nc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccccc5n4)c3cc2n1-c1ccccc1
• InChI: InChI=1S/C52H38N4/c1-5-33-17-9-10-20-36(33)50-32(2)41-30-42-39-22-13-16-26-46(39)56(48(42)31-47(41)55(50)35-18-7-6-8-19-35)51-53-45-25-15-12-23-40(45)49(54-51)34-27-28-38-37-21-11-14-24-43(37)52(3,4)44(38)29-34/h5-31H,1H2,2-4H3
• InChIKey: HYVPWHABHAVLCT-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.90
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole?

The IUPAC name of 9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole (CID 146397159) is 9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole.

What is the SMILES notation for 9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole?

The canonical SMILES for 9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole is C=Cc1ccccc1-c1c(C)c2cc3c4ccccc4n(-c4nc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccccc5n4)c3cc2n1-c1ccccc1.

What is the InChIKey of 9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole?

The InChIKey is HYVPWHABHAVLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4/c1-5-33-17-9-10-20-36(33)50-32(2)41-30-42-39-22-13-16-26-46(39)56(48(42)31-47(41)55(50)35-18-7-6-8-19-35)51-53-45-25-15-12-23-40(45)49(54-51)34-27-28-38-37-21-11-14-24-43(37)52(3,4)44(38)29-34/h5-31H,1H2,2-4H3.

What are the key properties of 9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole?

9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole has a molecular weight of 718.90 g/mol, XLogP of 13.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-2-(2-ethenylphenyl)-3-methyl-1-phenylpyrrolo[2,3-b]carbazole is sourced from PubChem (CID 146397159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).