[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane

C37H27BO2Si — CID 170520535

About [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane

[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane (PubChem CID 170520535) has the molecular formula C37H27BO2Si and a molecular weight of 542.52 g/mol. Its IUPAC name is [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane.

Molecular Properties

• Compound Name: [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane
• PubChem CID: 170520535
• Molecular Formula: C37H27BO2Si
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.19
• IUPAC Name: [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane
• SMILES: C[Si](c1ccccc1)(c1ccccc1)c1cccc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)c1
• InChI: InChI=1S/C37H27BO2Si/c1-41(28-14-4-2-5-15-28,29-16-6-3-7-17-29)30-18-12-13-26(23-30)27-24-35-37-36(25-27)40-34-22-11-9-20-32(34)38(37)31-19-8-10-21-33(31)39-35/h2-25H,1H3
• InChIKey: UERJJJUHPFDFLD-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane?

The IUPAC name of [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane (CID 170520535) is [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane.

What is the SMILES notation for [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane?

The canonical SMILES for [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane is C[Si](c1ccccc1)(c1ccccc1)c1cccc(-c2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)c1.

What is the InChIKey of [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane?

The InChIKey is UERJJJUHPFDFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27BO2Si/c1-41(28-14-4-2-5-15-28,29-16-6-3-7-17-29)30-18-12-13-26(23-30)27-24-35-37-36(25-27)40-34-22-11-9-20-32(34)38(37)31-19-8-10-21-33(31)39-35/h2-25H,1H3.

What are the key properties of [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane?

[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane has a molecular weight of 542.52 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-methyl-diphenylsilane is sourced from PubChem (CID 170520535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).