7,7-dimethyl-1-phenyl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzosilolo[3,2-f]quinazoline

C52H36N4Si — CID 140829144

About 7,7-dimethyl-1-phenyl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzosilolo[3,2-f]quinazoline

7,7-dimethyl-1-phenyl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzosilolo[3,2-f]quinazoline (PubChem CID 140829144) has the molecular formula C52H36N4Si and a molecular weight of 744.97 g/mol. Its IUPAC name is 7,7-dimethyl-1-phenyl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzosilolo[3,2-f]quinazoline.

Molecular Properties

• Compound Name: 7,7-dimethyl-1-phenyl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzosilolo[3,2-f]quinazoline
• PubChem CID: 140829144
• Molecular Formula: C52H36N4Si
• Molecular Weight: 744.97 g/mol
• Exact Mass: 744.27
• IUPAC Name: 7,7-dimethyl-1-phenyl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzosilolo[3,2-f]quinazoline
• SMILES: C[Si]1(C)c2ccccc2-c2c1ccc1nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)nc(-c3ccccc3)c21
• InChI: InChI=1S/C52H36N4Si/c1-57(2)47-24-14-11-21-40(47)49-48(57)30-28-42-50(49)51(33-15-5-3-6-16-33)54-52(53-42)56-44-23-13-9-19-37(44)39-27-25-35(32-46(39)56)34-26-29-45-41(31-34)38-20-10-12-22-43(38)55(45)36-17-7-4-8-18-36/h3-32H,1-2H3
• InChIKey: WLRBQTOVTHWPEB-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.97
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-phenyl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzosilolo[3,2-f]quinazoline?

The IUPAC name of 7,7-dimethyl-1-phenyl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzosilolo[3,2-f]quinazoline (CID 140829144) is 7,7-dimethyl-1-phenyl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzosilolo[3,2-f]quinazoline.

What is the SMILES notation for 7,7-dimethyl-1-phenyl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzosilolo[3,2-f]quinazoline?

The canonical SMILES for 7,7-dimethyl-1-phenyl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzosilolo[3,2-f]quinazoline is C[Si]1(C)c2ccccc2-c2c1ccc1nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)nc(-c3ccccc3)c21.

What is the InChIKey of 7,7-dimethyl-1-phenyl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzosilolo[3,2-f]quinazoline?

The InChIKey is WLRBQTOVTHWPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4Si/c1-57(2)47-24-14-11-21-40(47)49-48(57)30-28-42-50(49)51(33-15-5-3-6-16-33)54-52(53-42)56-44-23-13-9-19-37(44)39-27-25-35(32-46(39)56)34-26-29-45-41(31-34)38-20-10-12-22-43(38)55(45)36-17-7-4-8-18-36/h3-32H,1-2H3.

What are the key properties of 7,7-dimethyl-1-phenyl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzosilolo[3,2-f]quinazoline?

7,7-dimethyl-1-phenyl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzosilolo[3,2-f]quinazoline has a molecular weight of 744.97 g/mol, XLogP of 11.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-1-phenyl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzosilolo[3,2-f]quinazoline is sourced from PubChem (CID 140829144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).