5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole

C57H38N4 — CID 146874125

About 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole

5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole (PubChem CID 146874125) has the molecular formula C57H38N4 and a molecular weight of 778.96 g/mol. Its IUPAC name is 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole
• PubChem CID: 146874125
• Molecular Formula: C57H38N4
• Molecular Weight: 778.96 g/mol
• Exact Mass: 778.31
• IUPAC Name: 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc5c5cc6ccccc6cc54)nc4ccccc34)cc21
• InChI: InChI=1S/C57H38N4/c1-57(2)48-21-11-8-18-41(48)42-27-25-39(32-49(42)57)55-45-20-9-12-22-50(45)58-56(59-55)61-53-34-38(24-28-44(53)47-30-35-14-6-7-15-36(35)33-54(47)61)37-26-29-52-46(31-37)43-19-10-13-23-51(43)60(52)40-16-4-3-5-17-40/h3-34H,1-2H3
• InChIKey: SPEBYHCEEATEGK-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.96
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole?

The IUPAC name of 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole (CID 146874125) is 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole.

What is the SMILES notation for 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole?

The canonical SMILES for 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole is CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc5c5cc6ccccc6cc54)nc4ccccc34)cc21.

What is the InChIKey of 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole?

The InChIKey is SPEBYHCEEATEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4/c1-57(2)48-21-11-8-18-41(48)42-27-25-39(32-49(42)57)55-45-20-9-12-22-50(45)58-56(59-55)61-53-34-38(24-28-44(53)47-30-35-14-6-7-15-36(35)33-54(47)61)37-26-29-52-46(31-37)43-19-10-13-23-51(43)60(52)40-16-4-3-5-17-40/h3-34H,1-2H3.

What are the key properties of 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole?

5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole has a molecular weight of 778.96 g/mol, XLogP of 14.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole is sourced from PubChem (CID 146874125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).