7-[4-(9,9-dimethylfluoren-2-yl)-2-methyl-1H-quinazolin-2-yl]-9-(6-methylcyclohexa-1,3-dien-1-yl)benzo[c]carbazole

C47H39N3 — CID 144868623

About 7-[4-(9,9-dimethylfluoren-2-yl)-2-methyl-1H-quinazolin-2-yl]-9-(6-methylcyclohexa-1,3-dien-1-yl)benzo[c]carbazole

7-[4-(9,9-dimethylfluoren-2-yl)-2-methyl-1H-quinazolin-2-yl]-9-(6-methylcyclohexa-1,3-dien-1-yl)benzo[c]carbazole (PubChem CID 144868623) has the molecular formula C47H39N3 and a molecular weight of 645.85 g/mol. Its IUPAC name is 7-[4-(9,9-dimethylfluoren-2-yl)-2-methyl-1H-quinazolin-2-yl]-9-(6-methylcyclohexa-1,3-dien-1-yl)benzo[c]carbazole.

Molecular Properties

• Compound Name: 7-[4-(9,9-dimethylfluoren-2-yl)-2-methyl-1H-quinazolin-2-yl]-9-(6-methylcyclohexa-1,3-dien-1-yl)benzo[c]carbazole
• PubChem CID: 144868623
• Molecular Formula: C47H39N3
• Molecular Weight: 645.85 g/mol
• Exact Mass: 645.31
• IUPAC Name: 7-[4-(9,9-dimethylfluoren-2-yl)-2-methyl-1H-quinazolin-2-yl]-9-(6-methylcyclohexa-1,3-dien-1-yl)benzo[c]carbazole
• SMILES: CC1CC=CC=C1c1ccc2c3c4ccccc4ccc3n(C3(C)N=C(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4N3)c2c1
• InChI: InChI=1S/C47H39N3/c1-29-13-5-7-15-33(29)31-21-25-38-43(28-31)50(42-26-23-30-14-6-8-16-34(30)44(38)42)47(4)48-41-20-12-10-18-37(41)45(49-47)32-22-24-36-35-17-9-11-19-39(35)46(2,3)40(36)27-32/h5-12,14-29,48H,13H2,1-4H3
• InChIKey: WUHGZDCKCXUZRE-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 29.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.85
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-[4-(9,9-dimethylfluoren-2-yl)-2-methyl-1H-quinazolin-2-yl]-9-(6-methylcyclohexa-1,3-dien-1-yl)benzo[c]carbazole?

The IUPAC name of 7-[4-(9,9-dimethylfluoren-2-yl)-2-methyl-1H-quinazolin-2-yl]-9-(6-methylcyclohexa-1,3-dien-1-yl)benzo[c]carbazole (CID 144868623) is 7-[4-(9,9-dimethylfluoren-2-yl)-2-methyl-1H-quinazolin-2-yl]-9-(6-methylcyclohexa-1,3-dien-1-yl)benzo[c]carbazole.

What is the SMILES notation for 7-[4-(9,9-dimethylfluoren-2-yl)-2-methyl-1H-quinazolin-2-yl]-9-(6-methylcyclohexa-1,3-dien-1-yl)benzo[c]carbazole?

The canonical SMILES for 7-[4-(9,9-dimethylfluoren-2-yl)-2-methyl-1H-quinazolin-2-yl]-9-(6-methylcyclohexa-1,3-dien-1-yl)benzo[c]carbazole is CC1CC=CC=C1c1ccc2c3c4ccccc4ccc3n(C3(C)N=C(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4N3)c2c1.

What is the InChIKey of 7-[4-(9,9-dimethylfluoren-2-yl)-2-methyl-1H-quinazolin-2-yl]-9-(6-methylcyclohexa-1,3-dien-1-yl)benzo[c]carbazole?

The InChIKey is WUHGZDCKCXUZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39N3/c1-29-13-5-7-15-33(29)31-21-25-38-43(28-31)50(42-26-23-30-14-6-8-16-34(30)44(38)42)47(4)48-41-20-12-10-18-37(41)45(49-47)32-22-24-36-35-17-9-11-19-39(35)46(2,3)40(36)27-32/h5-12,14-29,48H,13H2,1-4H3.

What are the key properties of 7-[4-(9,9-dimethylfluoren-2-yl)-2-methyl-1H-quinazolin-2-yl]-9-(6-methylcyclohexa-1,3-dien-1-yl)benzo[c]carbazole?

7-[4-(9,9-dimethylfluoren-2-yl)-2-methyl-1H-quinazolin-2-yl]-9-(6-methylcyclohexa-1,3-dien-1-yl)benzo[c]carbazole has a molecular weight of 645.85 g/mol, XLogP of 11.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(9,9-dimethylfluoren-2-yl)-2-methyl-1H-quinazolin-2-yl]-9-(6-methylcyclohexa-1,3-dien-1-yl)benzo[c]carbazole is sourced from PubChem (CID 144868623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).