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

C55H39N3Si — CID 140805585

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

4-[2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]-2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine (PubChem CID 140805585) has the molecular formula C55H39N3Si and a molecular weight of 770.02 g/mol. Its IUPAC name is 4-[2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]-2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]-2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine
• PubChem CID: 140805585
• Molecular Formula: C55H39N3Si
• Molecular Weight: 770.02 g/mol
• Exact Mass: 769.29
• IUPAC Name: 4-[2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]-2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccccc1-c1nc(-c2ccccc2)nc2c1-c1ccccc1[Si]2(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C55H39N3Si/c1-55(2)45-30-16-12-26-39(45)43-35-49-44(34-46(43)55)40-27-13-17-31-47(40)58(49)48-32-18-14-28-41(48)52-51-42-29-15-19-33-50(42)59(37-22-8-4-9-23-37,38-24-10-5-11-25-38)54(51)57-53(56-52)36-20-6-3-7-21-36/h3-35H,1-2H3
• InChIKey: OGAHRBVIUFRIRZ-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.02
LogP ≤ 5	10.57
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 4-[2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]-2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine?

The IUPAC name of 4-[2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]-2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine (CID 140805585) is 4-[2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]-2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine.

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

The canonical SMILES for 4-[2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]-2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine is CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccccc1-c1nc(-c2ccccc2)nc2c1-c1ccccc1[Si]2(c1ccccc1)c1ccccc1.

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

The InChIKey is OGAHRBVIUFRIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3Si/c1-55(2)45-30-16-12-26-39(45)43-35-49-44(34-46(43)55)40-27-13-17-31-47(40)58(49)48-32-18-14-28-41(48)52-51-42-29-15-19-33-50(42)59(37-22-8-4-9-23-37,38-24-10-5-11-25-38)54(51)57-53(56-52)36-20-6-3-7-21-36/h3-35H,1-2H3.

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

4-[2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]-2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine has a molecular weight of 770.02 g/mol, XLogP of 10.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]-2,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidine is sourced from PubChem (CID 140805585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).