9,9-dimethyl-4-phenyl-2-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine

C48H34N4Si — CID 140805344

About 9,9-dimethyl-4-phenyl-2-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine

9,9-dimethyl-4-phenyl-2-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine (PubChem CID 140805344) has the molecular formula C48H34N4Si and a molecular weight of 694.91 g/mol. Its IUPAC name is 9,9-dimethyl-4-phenyl-2-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 9,9-dimethyl-4-phenyl-2-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine
• PubChem CID: 140805344
• Molecular Formula: C48H34N4Si
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.26
• IUPAC Name: 9,9-dimethyl-4-phenyl-2-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine
• SMILES: C[Si]1(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n6-c4ccccc4)cc3)nc21
• InChI: InChI=1S/C48H34N4Si/c1-53(2)44-24-14-11-21-37(44)45-46(31-15-5-3-6-16-31)49-47(50-48(45)53)32-25-27-34(28-26-32)52-41-23-13-10-20-36(41)39-29-42-38(30-43(39)52)35-19-9-12-22-40(35)51(42)33-17-7-4-8-18-33/h3-30H,1-2H3
• InChIKey: DTQIALILAQICKB-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	10.81
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 9,9-dimethyl-4-phenyl-2-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine?

The IUPAC name of 9,9-dimethyl-4-phenyl-2-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine (CID 140805344) is 9,9-dimethyl-4-phenyl-2-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine.

What is the SMILES notation for 9,9-dimethyl-4-phenyl-2-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine?

The canonical SMILES for 9,9-dimethyl-4-phenyl-2-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine is C[Si]1(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n6-c4ccccc4)cc3)nc21.

What is the InChIKey of 9,9-dimethyl-4-phenyl-2-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine?

The InChIKey is DTQIALILAQICKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4Si/c1-53(2)44-24-14-11-21-37(44)45-46(31-15-5-3-6-16-31)49-47(50-48(45)53)32-25-27-34(28-26-32)52-41-23-13-10-20-36(41)39-29-42-38(30-43(39)52)35-19-9-12-22-40(35)51(42)33-17-7-4-8-18-33/h3-30H,1-2H3.

What are the key properties of 9,9-dimethyl-4-phenyl-2-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine?

9,9-dimethyl-4-phenyl-2-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine has a molecular weight of 694.91 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-4-phenyl-2-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-[1]benzosilolo[2,3-d]pyrimidine is sourced from PubChem (CID 140805344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).