9-[6-[3-dibenzothiophen-2-yl-10-(9,9-dimethylfluoren-4-yl)benzo[b][1,4]benzoxasilin-10-yl]dibenzofuran-3-yl]carbazole

C63H41NO2SSi — CID 177291228

About 9-[6-[3-dibenzothiophen-2-yl-10-(9,9-dimethylfluoren-4-yl)benzo[b][1,4]benzoxasilin-10-yl]dibenzofuran-3-yl]carbazole

9-[6-[3-dibenzothiophen-2-yl-10-(9,9-dimethylfluoren-4-yl)benzo[b][1,4]benzoxasilin-10-yl]dibenzofuran-3-yl]carbazole (PubChem CID 177291228) has the molecular formula C63H41NO2SSi and a molecular weight of 904.18 g/mol. Its IUPAC name is 9-[6-[3-dibenzothiophen-2-yl-10-(9,9-dimethylfluoren-4-yl)benzo[b][1,4]benzoxasilin-10-yl]dibenzofuran-3-yl]carbazole.

Molecular Properties

• Compound Name: 9-[6-[3-dibenzothiophen-2-yl-10-(9,9-dimethylfluoren-4-yl)benzo[b][1,4]benzoxasilin-10-yl]dibenzofuran-3-yl]carbazole
• PubChem CID: 177291228
• Molecular Formula: C63H41NO2SSi
• Molecular Weight: 904.18 g/mol
• Exact Mass: 903.26
• IUPAC Name: 9-[6-[3-dibenzothiophen-2-yl-10-(9,9-dimethylfluoren-4-yl)benzo[b][1,4]benzoxasilin-10-yl]dibenzofuran-3-yl]carbazole
• SMILES: CC1(C)c2ccccc2-c2c1cccc2[Si]1(c2cccc3c2oc2cc(-n4c5ccccc5c5ccccc54)ccc23)c2ccccc2Oc2cc(-c3ccc4sc5ccccc5c4c3)ccc21
• InChI: InChI=1S/C63H41NO2SSi/c1-63(2)48-20-7-3-18-46(48)61-49(63)21-14-27-59(61)68(57-26-12-10-24-52(57)65-54-36-39(30-34-58(54)68)38-29-33-56-47(35-38)44-17-6-11-25-55(44)67-56)60-28-13-19-45-43-32-31-40(37-53(43)66-62(45)60)64-50-22-8-4-15-41(50)42-16-5-9-23-51(42)64/h3-37H,1-2H3
• InChIKey: HUOVAMRBWGMHNO-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 27.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.18
LogP ≤ 5	14.51
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 9-[6-[3-dibenzothiophen-2-yl-10-(9,9-dimethylfluoren-4-yl)benzo[b][1,4]benzoxasilin-10-yl]dibenzofuran-3-yl]carbazole?

The IUPAC name of 9-[6-[3-dibenzothiophen-2-yl-10-(9,9-dimethylfluoren-4-yl)benzo[b][1,4]benzoxasilin-10-yl]dibenzofuran-3-yl]carbazole (CID 177291228) is 9-[6-[3-dibenzothiophen-2-yl-10-(9,9-dimethylfluoren-4-yl)benzo[b][1,4]benzoxasilin-10-yl]dibenzofuran-3-yl]carbazole.

What is the SMILES notation for 9-[6-[3-dibenzothiophen-2-yl-10-(9,9-dimethylfluoren-4-yl)benzo[b][1,4]benzoxasilin-10-yl]dibenzofuran-3-yl]carbazole?

The canonical SMILES for 9-[6-[3-dibenzothiophen-2-yl-10-(9,9-dimethylfluoren-4-yl)benzo[b][1,4]benzoxasilin-10-yl]dibenzofuran-3-yl]carbazole is CC1(C)c2ccccc2-c2c1cccc2[Si]1(c2cccc3c2oc2cc(-n4c5ccccc5c5ccccc54)ccc23)c2ccccc2Oc2cc(-c3ccc4sc5ccccc5c4c3)ccc21.

What is the InChIKey of 9-[6-[3-dibenzothiophen-2-yl-10-(9,9-dimethylfluoren-4-yl)benzo[b][1,4]benzoxasilin-10-yl]dibenzofuran-3-yl]carbazole?

The InChIKey is HUOVAMRBWGMHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41NO2SSi/c1-63(2)48-20-7-3-18-46(48)61-49(63)21-14-27-59(61)68(57-26-12-10-24-52(57)65-54-36-39(30-34-58(54)68)38-29-33-56-47(35-38)44-17-6-11-25-55(44)67-56)60-28-13-19-45-43-32-31-40(37-53(43)66-62(45)60)64-50-22-8-4-15-41(50)42-16-5-9-23-51(42)64/h3-37H,1-2H3.

What are the key properties of 9-[6-[3-dibenzothiophen-2-yl-10-(9,9-dimethylfluoren-4-yl)benzo[b][1,4]benzoxasilin-10-yl]dibenzofuran-3-yl]carbazole?

9-[6-[3-dibenzothiophen-2-yl-10-(9,9-dimethylfluoren-4-yl)benzo[b][1,4]benzoxasilin-10-yl]dibenzofuran-3-yl]carbazole has a molecular weight of 904.18 g/mol, XLogP of 14.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-[3-dibenzothiophen-2-yl-10-(9,9-dimethylfluoren-4-yl)benzo[b][1,4]benzoxasilin-10-yl]dibenzofuran-3-yl]carbazole is sourced from PubChem (CID 177291228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).