5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole

C42H29N3SSi — CID 140805697

About 5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 140805697) has the molecular formula C42H29N3SSi and a molecular weight of 635.87 g/mol. Its IUPAC name is 5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 140805697
• Molecular Formula: C42H29N3SSi
• Molecular Weight: 635.87 g/mol
• Exact Mass: 635.19
• IUPAC Name: 5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: C[Si]1(C)c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c21
• InChI: InChI=1S/C42H29N3SSi/c1-47(2)36-23-13-9-19-31(36)39-41(47)38(43-42(44-39)26-14-4-3-5-15-26)30-18-7-11-21-33(30)45-32-20-10-6-17-29(32)37-34(45)25-24-28-27-16-8-12-22-35(27)46-40(28)37/h3-25H,1-2H3
• InChIKey: CLMYELMWKJWPPR-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.87
LogP ≤ 5	10.08
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 5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 140805697) is 5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole is C[Si]1(C)c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3-n3c4ccccc4c4c5sc6ccccc6c5ccc43)c21.

What is the InChIKey of 5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is CLMYELMWKJWPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3SSi/c1-47(2)36-23-13-9-19-31(36)39-41(47)38(43-42(44-39)26-14-4-3-5-15-26)30-18-7-11-21-33(30)45-32-20-10-6-17-29(32)37-34(45)25-24-28-27-16-8-12-22-35(27)46-40(28)37/h3-25H,1-2H3.

What are the key properties of 5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole?

5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 635.87 g/mol, XLogP of 10.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(5,5-dimethyl-2-phenyl-[1]benzosilolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 140805697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).