8,14-dioxa-10,12-diaza-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(triphenyl)silane

C34H23BN2O2Si — CID 157214938

About 8,14-dioxa-10,12-diaza-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(triphenyl)silane

8,14-dioxa-10,12-diaza-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(triphenyl)silane (PubChem CID 157214938) has the molecular formula C34H23BN2O2Si and a molecular weight of 530.47 g/mol. Its IUPAC name is 8,14-dioxa-10,12-diaza-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(triphenyl)silane.

Molecular Properties

• Compound Name: 8,14-dioxa-10,12-diaza-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(triphenyl)silane
• PubChem CID: 157214938
• Molecular Formula: C34H23BN2O2Si
• Molecular Weight: 530.47 g/mol
• Exact Mass: 530.16
• IUPAC Name: 8,14-dioxa-10,12-diaza-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(triphenyl)silane
• SMILES: c1ccc([Si](c2ccccc2)(c2ccccc2)c2nc3c4c(n2)Oc2ccccc2B4c2ccccc2O3)cc1
• InChI: InChI=1S/C34H23BN2O2Si/c1-4-14-24(15-5-1)40(25-16-6-2-7-17-25,26-18-8-3-9-19-26)34-36-32-31-33(37-34)39-30-23-13-11-21-28(30)35(31)27-20-10-12-22-29(27)38-32/h1-23H
• InChIKey: LDDRXPNVBYJQKU-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 8,14-dioxa-10,12-diaza-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(triphenyl)silane?

The IUPAC name of 8,14-dioxa-10,12-diaza-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(triphenyl)silane (CID 157214938) is 8,14-dioxa-10,12-diaza-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(triphenyl)silane.

What is the SMILES notation for 8,14-dioxa-10,12-diaza-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(triphenyl)silane?

The canonical SMILES for 8,14-dioxa-10,12-diaza-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(triphenyl)silane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2nc3c4c(n2)Oc2ccccc2B4c2ccccc2O3)cc1.

What is the InChIKey of 8,14-dioxa-10,12-diaza-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(triphenyl)silane?

The InChIKey is LDDRXPNVBYJQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23BN2O2Si/c1-4-14-24(15-5-1)40(25-16-6-2-7-17-25,26-18-8-3-9-19-26)34-36-32-31-33(37-34)39-30-23-13-11-21-28(30)35(31)27-20-10-12-22-29(27)38-32/h1-23H.

What are the key properties of 8,14-dioxa-10,12-diaza-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(triphenyl)silane?

8,14-dioxa-10,12-diaza-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(triphenyl)silane has a molecular weight of 530.47 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-dioxa-10,12-diaza-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(triphenyl)silane is sourced from PubChem (CID 157214938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).