11-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole

C42H29N3OSi — CID 140805393

About 11-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole

11-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole (PubChem CID 140805393) has the molecular formula C42H29N3OSi and a molecular weight of 619.80 g/mol. Its IUPAC name is 11-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
• PubChem CID: 140805393
• Molecular Formula: C42H29N3OSi
• Molecular Weight: 619.80 g/mol
• Exact Mass: 619.21
• IUPAC Name: 11-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
• SMILES: C[Si]1(C)c2ccccc2-c2c(-c3ccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)cc3)nc(-c3ccccc3)nc21
• InChI: InChI=1S/C42H29N3OSi/c1-47(2)38-19-11-8-16-31(38)39-40(43-41(44-42(39)47)27-12-4-3-5-13-27)26-20-22-28(23-21-26)45-34-17-9-6-14-29(34)32-25-37-33(24-35(32)45)30-15-7-10-18-36(30)46-37/h3-25H,1-2H3
• InChIKey: ZITUAINHRRORIA-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 11-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole?

The IUPAC name of 11-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole (CID 140805393) is 11-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole.

What is the SMILES notation for 11-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole?

The canonical SMILES for 11-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole is C[Si]1(C)c2ccccc2-c2c(-c3ccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)cc3)nc(-c3ccccc3)nc21.

What is the InChIKey of 11-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole?

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

What are the key properties of 11-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole?

11-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]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 11-[4-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 140805393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).