[3-[4-(2-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-11-yl]phenyl]-triphenylsilane

C60H40BNOSSi — CID 177104659

About [3-[4-(2-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-11-yl]phenyl]-triphenylsilane

[3-[4-(2-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-11-yl]phenyl]-triphenylsilane (PubChem CID 177104659) has the molecular formula C60H40BNOSSi and a molecular weight of 861.95 g/mol. Its IUPAC name is [3-[4-(2-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-11-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[4-(2-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-11-yl]phenyl]-triphenylsilane
• PubChem CID: 177104659
• Molecular Formula: C60H40BNOSSi
• Molecular Weight: 861.95 g/mol
• Exact Mass: 861.27
• IUPAC Name: [3-[4-(2-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-11-yl]phenyl]-triphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4c5c(c3)-c3ccccc3SB5c3cc(-c5ccccc5-n5c6ccccc6c6ccccc65)ccc3O4)c2)cc1
• InChI: InChI=1S/C60H40BNOSSi/c1-4-20-44(21-5-1)65(45-22-6-2-7-23-45,46-24-8-3-9-25-46)47-26-18-19-41(37-47)43-38-52-51-30-13-17-34-59(51)64-61-53-39-42(35-36-57(53)63-58(40-43)60(52)61)48-27-10-14-31-54(48)62-55-32-15-11-28-49(55)50-29-12-16-33-56(50)62/h1-40H
• InChIKey: VYMPNSFYYKJVIF-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 14.16 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.95
LogP ≤ 5	11.48
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 [3-[4-(2-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-11-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[4-(2-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-11-yl]phenyl]-triphenylsilane (CID 177104659) is [3-[4-(2-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-11-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[4-(2-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-11-yl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[4-(2-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-11-yl]phenyl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2cccc(-c3cc4c5c(c3)-c3ccccc3SB5c3cc(-c5ccccc5-n5c6ccccc6c6ccccc65)ccc3O4)c2)cc1.

What is the InChIKey of [3-[4-(2-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-11-yl]phenyl]-triphenylsilane?

The InChIKey is VYMPNSFYYKJVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40BNOSSi/c1-4-20-44(21-5-1)65(45-22-6-2-7-23-45,46-24-8-3-9-25-46)47-26-18-19-41(37-47)43-38-52-51-30-13-17-34-59(51)64-61-53-39-42(35-36-57(53)63-58(40-43)60(52)61)48-27-10-14-31-54(48)62-55-32-15-11-28-49(55)50-29-12-16-33-56(50)62/h1-40H.

What are the key properties of [3-[4-(2-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-11-yl]phenyl]-triphenylsilane?

[3-[4-(2-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-11-yl]phenyl]-triphenylsilane has a molecular weight of 861.95 g/mol, XLogP of 11.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(2-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-11-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 177104659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).