[3-(5-carbazol-9-yl-8,20-dioxa-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

C54H36BNO2Si — CID 177104035

About [3-(5-carbazol-9-yl-8,20-dioxa-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-(5-carbazol-9-yl-8,20-dioxa-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 177104035) has the molecular formula C54H36BNO2Si and a molecular weight of 769.79 g/mol. Its IUPAC name is [3-(5-carbazol-9-yl-8,20-dioxa-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-(5-carbazol-9-yl-8,20-dioxa-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: 177104035
• Molecular Formula: C54H36BNO2Si
• Molecular Weight: 769.79 g/mol
• Exact Mass: 769.26
• IUPAC Name: [3-(5-carbazol-9-yl-8,20-dioxa-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)-c3ccccc3OB5c3ccc(-n5c6ccccc6c6ccccc65)cc3O4)c2)cc1
• InChI: InChI=1S/C54H36BNO2Si/c1-4-18-40(19-5-1)59(41-20-6-2-7-21-41,42-22-8-3-9-23-42)43-24-16-17-37(33-43)38-34-47-46-27-12-15-30-51(46)58-55-48-32-31-39(36-52(48)57-53(35-38)54(47)55)56-49-28-13-10-25-44(49)45-26-11-14-29-50(45)56/h1-36H
• InChIKey: SHZFOOCCBUOYRI-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.79
LogP ≤ 5	9.10
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-(5-carbazol-9-yl-8,20-dioxa-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-(5-carbazol-9-yl-8,20-dioxa-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 177104035) is [3-(5-carbazol-9-yl-8,20-dioxa-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-(5-carbazol-9-yl-8,20-dioxa-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-(5-carbazol-9-yl-8,20-dioxa-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)-c3ccccc3OB5c3ccc(-n5c6ccccc6c6ccccc65)cc3O4)c2)cc1.

What is the InChIKey of [3-(5-carbazol-9-yl-8,20-dioxa-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 SHZFOOCCBUOYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36BNO2Si/c1-4-18-40(19-5-1)59(41-20-6-2-7-21-41,42-22-8-3-9-23-42)43-24-16-17-37(33-43)38-34-47-46-27-12-15-30-51(46)58-55-48-32-31-39(36-52(48)57-53(35-38)54(47)55)56-49-28-13-10-25-44(49)45-26-11-14-29-50(45)56/h1-36H.

What are the key properties of [3-(5-carbazol-9-yl-8,20-dioxa-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-(5-carbazol-9-yl-8,20-dioxa-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 769.79 g/mol, XLogP of 9.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-carbazol-9-yl-8,20-dioxa-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 177104035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).