[4-(8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-triphenylsilane

C41H28BNO2Si — CID 170925334

About [4-(8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-triphenylsilane

[4-(8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-triphenylsilane (PubChem CID 170925334) has the molecular formula C41H28BNO2Si and a molecular weight of 605.58 g/mol. Its IUPAC name is [4-(8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-(8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-triphenylsilane
• PubChem CID: 170925334
• Molecular Formula: C41H28BNO2Si
• Molecular Weight: 605.58 g/mol
• Exact Mass: 605.20
• IUPAC Name: [4-(8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-triphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-c3cc4c5c(n3)Oc3ccccc3B5c3ccccc3O4)cc2)cc1
• InChI: InChI=1S/C41H28BNO2Si/c1-4-14-30(15-5-1)46(31-16-6-2-7-17-31,32-18-8-3-9-19-32)33-26-24-29(25-27-33)36-28-39-40-41(43-36)45-38-23-13-11-21-35(38)42(40)34-20-10-12-22-37(34)44-39/h1-28H
• InChIKey: ANBWUCJMEVITSC-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.58
LogP ≤ 5	4.85
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 [4-(8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-triphenylsilane?

The IUPAC name of [4-(8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-triphenylsilane (CID 170925334) is [4-(8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-triphenylsilane.

What is the SMILES notation for [4-(8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-triphenylsilane?

The canonical SMILES for [4-(8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-c3cc4c5c(n3)Oc3ccccc3B5c3ccccc3O4)cc2)cc1.

What is the InChIKey of [4-(8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-triphenylsilane?

The InChIKey is ANBWUCJMEVITSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28BNO2Si/c1-4-14-30(15-5-1)46(31-16-6-2-7-17-31,32-18-8-3-9-19-32)33-26-24-29(25-27-33)36-28-39-40-41(43-36)45-38-23-13-11-21-35(38)42(40)34-20-10-12-22-37(34)44-39/h1-28H.

What are the key properties of [4-(8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-triphenylsilane?

[4-(8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-triphenylsilane has a molecular weight of 605.58 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(8,14-dioxa-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)phenyl]-triphenylsilane is sourced from PubChem (CID 170925334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).