diphenyl-spiro[fluorene-9,9'-thioxanthene]-3'-yl-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane

C49H41BO2SSi — CID 176635576

About diphenyl-spiro[fluorene-9,9'-thioxanthene]-3'-yl-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane

diphenyl-spiro[fluorene-9,9'-thioxanthene]-3'-yl-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane (PubChem CID 176635576) has the molecular formula C49H41BO2SSi and a molecular weight of 736.85 g/mol. Its IUPAC name is diphenyl-spiro[fluorene-9,9'-thioxanthene]-3'-yl-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane.

Molecular Properties

• Compound Name: diphenyl-spiro[fluorene-9,9'-thioxanthene]-3'-yl-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
• PubChem CID: 176635576
• Molecular Formula: C49H41BO2SSi
• Molecular Weight: 736.85 g/mol
• Exact Mass: 736.29
• IUPAC Name: diphenyl-spiro[fluorene-9,9'-thioxanthene]-3'-yl-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
• SMILES: [2H]c1c([2H])c(B2OC(C)(C)C(C)(C)O2)c([2H])c([Si](c2ccccc2)(c2ccccc2)c2ccc3c(c2)Sc2ccccc2C32c3ccccc3-c3ccccc32)c1[2H]
• InChI: InChI=1S/C49H41BO2SSi/c1-47(2)48(3,4)52-50(51-47)34-18-17-23-37(32-34)54(35-19-7-5-8-20-35,36-21-9-6-10-22-36)38-30-31-44-46(33-38)53-45-29-16-15-28-43(45)49(44)41-26-13-11-24-39(41)40-25-12-14-27-42(40)49/h5-33H,1-4H3/i17D,18D,23D,32D
• InChIKey: LBYVRTXNGBDOTO-GIIFNQOJSA-N
• XLogP: 8.19
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.85
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diphenyl-spiro[fluorene-9,9'-thioxanthene]-3'-yl-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane?

The IUPAC name of diphenyl-spiro[fluorene-9,9'-thioxanthene]-3'-yl-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane (CID 176635576) is diphenyl-spiro[fluorene-9,9'-thioxanthene]-3'-yl-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane.

What is the SMILES notation for diphenyl-spiro[fluorene-9,9'-thioxanthene]-3'-yl-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane?

The canonical SMILES for diphenyl-spiro[fluorene-9,9'-thioxanthene]-3'-yl-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane is [2H]c1c([2H])c(B2OC(C)(C)C(C)(C)O2)c([2H])c([Si](c2ccccc2)(c2ccccc2)c2ccc3c(c2)Sc2ccccc2C32c3ccccc3-c3ccccc32)c1[2H].

What is the InChIKey of diphenyl-spiro[fluorene-9,9'-thioxanthene]-3'-yl-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane?

The InChIKey is LBYVRTXNGBDOTO-GIIFNQOJSA-N. The full InChI is InChI=1S/C49H41BO2SSi/c1-47(2)48(3,4)52-50(51-47)34-18-17-23-37(32-34)54(35-19-7-5-8-20-35,36-21-9-6-10-22-36)38-30-31-44-46(33-38)53-45-29-16-15-28-43(45)49(44)41-26-13-11-24-39(41)40-25-12-14-27-42(40)49/h5-33H,1-4H3/i17D,18D,23D,32D.

What are the key properties of diphenyl-spiro[fluorene-9,9'-thioxanthene]-3'-yl-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane?

diphenyl-spiro[fluorene-9,9'-thioxanthene]-3'-yl-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane has a molecular weight of 736.85 g/mol, XLogP of 8.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-spiro[fluorene-9,9'-thioxanthene]-3'-yl-[2,3,4,6-tetradeuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane is sourced from PubChem (CID 176635576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).