7,7-dimethyl-4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzosilolo[2,3-h]quinazoline

C46H33N3Si — CID 140829187

About 7,7-dimethyl-4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzosilolo[2,3-h]quinazoline

7,7-dimethyl-4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzosilolo[2,3-h]quinazoline (PubChem CID 140829187) has the molecular formula C46H33N3Si and a molecular weight of 655.88 g/mol. Its IUPAC name is 7,7-dimethyl-4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzosilolo[2,3-h]quinazoline.

Molecular Properties

• Compound Name: 7,7-dimethyl-4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzosilolo[2,3-h]quinazoline
• PubChem CID: 140829187
• Molecular Formula: C46H33N3Si
• Molecular Weight: 655.88 g/mol
• Exact Mass: 655.24
• IUPAC Name: 7,7-dimethyl-4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzosilolo[2,3-h]quinazoline
• SMILES: C[Si]1(C)c2ccccc2-c2c1ccc1c(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)nc21
• InChI: InChI=1S/C46H33N3Si/c1-50(2)41-23-12-10-21-36(41)43-42(50)27-25-37-44(30-14-5-3-6-15-30)47-46(48-45(37)43)33-17-13-16-31(28-33)32-24-26-40-38(29-32)35-20-9-11-22-39(35)49(40)34-18-7-4-8-19-34/h3-29H,1-2H3
• InChIKey: MLZMSRAXXUMGAI-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.88
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzosilolo[2,3-h]quinazoline?

The IUPAC name of 7,7-dimethyl-4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzosilolo[2,3-h]quinazoline (CID 140829187) is 7,7-dimethyl-4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzosilolo[2,3-h]quinazoline.

What is the SMILES notation for 7,7-dimethyl-4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzosilolo[2,3-h]quinazoline?

The canonical SMILES for 7,7-dimethyl-4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzosilolo[2,3-h]quinazoline is C[Si]1(C)c2ccccc2-c2c1ccc1c(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)nc21.

What is the InChIKey of 7,7-dimethyl-4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzosilolo[2,3-h]quinazoline?

The InChIKey is MLZMSRAXXUMGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3Si/c1-50(2)41-23-12-10-21-36(41)43-42(50)27-25-37-44(30-14-5-3-6-15-30)47-46(48-45(37)43)33-17-13-16-31(28-33)32-24-26-40-38(29-32)35-20-9-11-22-39(35)49(40)34-18-7-4-8-19-34/h3-29H,1-2H3.

What are the key properties of 7,7-dimethyl-4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzosilolo[2,3-h]quinazoline?

7,7-dimethyl-4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzosilolo[2,3-h]quinazoline has a molecular weight of 655.88 g/mol, XLogP of 10.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzosilolo[2,3-h]quinazoline is sourced from PubChem (CID 140829187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).