[11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]-triphenylsilane

C54H36BNOSSi — CID 177104033

About [11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]-triphenylsilane

[11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]-triphenylsilane (PubChem CID 177104033) has the molecular formula C54H36BNOSSi and a molecular weight of 785.85 g/mol. Its IUPAC name is [11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]-triphenylsilane.

Molecular Properties

• Compound Name: [11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]-triphenylsilane
• PubChem CID: 177104033
• Molecular Formula: C54H36BNOSSi
• Molecular Weight: 785.85 g/mol
• Exact Mass: 785.24
• IUPAC Name: [11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]-triphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3c(c2)B2Sc4ccccc4-c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc(c42)O3)cc1
• InChI: InChI=1S/C54H36BNOSSi/c1-4-19-40(20-5-1)59(41-21-6-2-7-22-41,42-23-8-3-9-24-42)43-31-32-51-48(36-43)55-54-47(46-27-12-15-30-53(46)58-55)34-38(35-52(54)57-51)37-17-16-18-39(33-37)56-49-28-13-10-25-44(49)45-26-11-14-29-50(45)56/h1-36H
• InChIKey: JTMIRDPEAKWFTO-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 14.16 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.85
LogP ≤ 5	9.81
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 [11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]-triphenylsilane?

The IUPAC name of [11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]-triphenylsilane (CID 177104033) is [11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]-triphenylsilane.

What is the SMILES notation for [11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]-triphenylsilane?

The canonical SMILES for [11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3c(c2)B2Sc4ccccc4-c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc(c42)O3)cc1.

What is the InChIKey of [11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]-triphenylsilane?

The InChIKey is JTMIRDPEAKWFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36BNOSSi/c1-4-19-40(20-5-1)59(41-21-6-2-7-22-41,42-23-8-3-9-24-42)43-31-32-51-48(36-43)55-54-47(46-27-12-15-30-53(46)58-55)34-38(35-52(54)57-51)37-17-16-18-39(33-37)56-49-28-13-10-25-44(49)45-26-11-14-29-50(45)56/h1-36H.

What are the key properties of [11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]-triphenylsilane?

[11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]-triphenylsilane has a molecular weight of 785.85 g/mol, XLogP of 9.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [11-(3-carbazol-9-ylphenyl)-8-oxa-20-thia-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-yl]-triphenylsilane is sourced from PubChem (CID 177104033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).