[9-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-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)-1,2,4,5,6,7,8-heptadeuteriocarbazol-3-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

C48H32BNO2Si — CID 169045510

About [9-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-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)-1,2,4,5,6,7,8-heptadeuteriocarbazol-3-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane

[9-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-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)-1,2,4,5,6,7,8-heptadeuteriocarbazol-3-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (PubChem CID 169045510) has the molecular formula C48H32BNO2Si and a molecular weight of 725.88 g/mol. Its IUPAC name is [9-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-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)-1,2,4,5,6,7,8-heptadeuteriocarbazol-3-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

Molecular Properties

• Compound Name: [9-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-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)-1,2,4,5,6,7,8-heptadeuteriocarbazol-3-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• PubChem CID: 169045510
• Molecular Formula: C48H32BNO2Si
• Molecular Weight: 725.88 g/mol
• Exact Mass: 725.43
• IUPAC Name: [9-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-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)-1,2,4,5,6,7,8-heptadeuteriocarbazol-3-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
• SMILES: [2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2c([2H])c3c4c(c2[2H])Oc2c([2H])c([2H])c([2H])c([2H])c2B4c2c([2H])c([2H])c([2H])c([2H])c2O3)c([2H])c1[2H]
• InChI: InChI=1S/C48H32BNO2Si/c1-4-16-34(17-5-1)53(35-18-6-2-7-19-35,36-20-8-3-9-21-36)37-28-29-43-39(32-37)38-22-10-13-25-42(38)50(43)33-30-46-48-47(31-33)52-45-27-15-12-24-41(45)49(48)40-23-11-14-26-44(40)51-46/h1-32H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D
• InChIKey: XKOUNUQXCMVPCC-YSXIVWSZSA-N
• XLogP: 6.89
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.88
LogP ≤ 5	6.89
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 [9-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-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)-1,2,4,5,6,7,8-heptadeuteriocarbazol-3-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The IUPAC name of [9-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-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)-1,2,4,5,6,7,8-heptadeuteriocarbazol-3-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane (CID 169045510) is [9-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-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)-1,2,4,5,6,7,8-heptadeuteriocarbazol-3-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane.

What is the SMILES notation for [9-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-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)-1,2,4,5,6,7,8-heptadeuteriocarbazol-3-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The canonical SMILES for [9-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-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)-1,2,4,5,6,7,8-heptadeuteriocarbazol-3-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is [2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2c([2H])c3c4c(c2[2H])Oc2c([2H])c([2H])c([2H])c([2H])c2B4c2c([2H])c([2H])c([2H])c([2H])c2O3)c([2H])c1[2H].

What is the InChIKey of [9-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-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)-1,2,4,5,6,7,8-heptadeuteriocarbazol-3-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

The InChIKey is XKOUNUQXCMVPCC-YSXIVWSZSA-N. The full InChI is InChI=1S/C48H32BNO2Si/c1-4-16-34(17-5-1)53(35-18-6-2-7-19-35,36-20-8-3-9-21-36)37-28-29-43-39(32-37)38-22-10-13-25-42(38)50(43)33-30-46-48-47(31-33)52-45-27-15-12-24-41(45)49(48)40-23-11-14-26-44(40)51-46/h1-32H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D.

What are the key properties of [9-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-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)-1,2,4,5,6,7,8-heptadeuteriocarbazol-3-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane?

[9-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-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)-1,2,4,5,6,7,8-heptadeuteriocarbazol-3-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane has a molecular weight of 725.88 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(3,4,5,6,10,12,16,17,18,19-decadeuterio-8,14-dioxa-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)-1,2,4,5,6,7,8-heptadeuteriocarbazol-3-yl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane is sourced from PubChem (CID 169045510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).