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

C46H29N3OSi — CID 140804907

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

11-(4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole (PubChem CID 140804907) has the molecular formula C46H29N3OSi and a molecular weight of 667.84 g/mol. Its IUPAC name is 11-(4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-(4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole
• PubChem CID: 140804907
• Molecular Formula: C46H29N3OSi
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.21
• IUPAC Name: 11-(4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)nc3c2-c2ccccc2[Si]3(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C46H29N3OSi/c1-4-16-30(17-5-1)44-43-35-24-12-15-27-42(35)51(31-18-6-2-7-19-31,32-20-8-3-9-21-32)45(43)48-46(47-44)49-38-25-13-10-22-33(38)36-29-41-37(28-39(36)49)34-23-11-14-26-40(34)50-41/h1-29H
• InChIKey: ILJSSGJWBBLITM-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	8.50
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-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole?

The IUPAC name of 11-(4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole (CID 140804907) is 11-(4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole.

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

The canonical SMILES for 11-(4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole is c1ccc(-c2nc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)nc3c2-c2ccccc2[Si]3(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is ILJSSGJWBBLITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3OSi/c1-4-16-30(17-5-1)44-43-35-24-12-15-27-42(35)51(31-18-6-2-7-19-31,32-20-8-3-9-21-32)45(43)48-46(47-44)49-38-25-13-10-22-33(38)36-29-41-37(28-39(36)49)34-23-11-14-26-40(34)50-41/h1-29H.

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

11-(4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole has a molecular weight of 667.84 g/mol, XLogP of 8.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4,9,9-triphenyl-[1]benzosilolo[2,3-d]pyrimidin-2-yl)-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 140804907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).