12-[2-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole

C42H29N3OSi — CID 140805651

About 12-[2-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole

12-[2-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole (PubChem CID 140805651) has the molecular formula C42H29N3OSi and a molecular weight of 619.80 g/mol. Its IUPAC name is 12-[2-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-[2-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
• PubChem CID: 140805651
• Molecular Formula: C42H29N3OSi
• Molecular Weight: 619.80 g/mol
• Exact Mass: 619.21
• IUPAC Name: 12-[2-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
• SMILES: C[Si]1(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3ccccc3-n3c4ccccc4c4ccc5oc6ccccc6c5c43)nc21
• InChI: InChI=1S/C42H29N3OSi/c1-47(2)36-23-13-9-19-31(36)38-39(26-14-4-3-5-15-26)43-41(44-42(38)47)29-17-7-11-21-33(29)45-32-20-10-6-16-27(32)28-24-25-35-37(40(28)45)30-18-8-12-22-34(30)46-35/h3-25H,1-2H3
• InChIKey: MSZAPXDHABRJRV-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.80
LogP ≤ 5	9.61
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 12-[2-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole?

The IUPAC name of 12-[2-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole (CID 140805651) is 12-[2-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole.

What is the SMILES notation for 12-[2-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole?

The canonical SMILES for 12-[2-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole is C[Si]1(C)c2ccccc2-c2c(-c3ccccc3)nc(-c3ccccc3-n3c4ccccc4c4ccc5oc6ccccc6c5c43)nc21.

What is the InChIKey of 12-[2-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole?

The InChIKey is MSZAPXDHABRJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3OSi/c1-47(2)36-23-13-9-19-31(36)38-39(26-14-4-3-5-15-26)43-41(44-42(38)47)29-17-7-11-21-33(29)45-32-20-10-6-16-27(32)28-24-25-35-37(40(28)45)30-18-8-12-22-34(30)46-35/h3-25H,1-2H3.

What are the key properties of 12-[2-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole?

12-[2-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole has a molecular weight of 619.80 g/mol, XLogP of 9.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(9,9-dimethyl-4-phenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 140805651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).