[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-5-yl]-triphenylsilane

C54H36BNO2Si — CID 177104046

About [3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-5-yl]-triphenylsilane

[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-5-yl]-triphenylsilane (PubChem CID 177104046) has the molecular formula C54H36BNO2Si and a molecular weight of 790.91 g/mol. Its IUPAC name is [3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-5-yl]-triphenylsilane.

Molecular Properties

• Compound Name: [3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-5-yl]-triphenylsilane
• PubChem CID: 177104046
• Molecular Formula: C54H36BNO2Si
• Molecular Weight: 790.91 g/mol
• Exact Mass: 790.39
• IUPAC Name: [3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-5-yl]-triphenylsilane
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])OB1c3c([2H])c([2H])c([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c([2H])c3Oc3c([2H])c(-c4c([2H])c([2H])c([2H])c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c([2H])c-2c31
• InChI: InChI=1S/C54H36BNO2Si/c1-4-19-40(20-5-1)59(41-21-6-2-7-22-41,42-23-8-3-9-24-42)43-31-32-48-52(36-43)57-53-35-38(34-47-46-27-12-15-30-51(46)58-55(48)54(47)53)37-17-16-18-39(33-37)56-49-28-13-10-25-44(49)45-26-11-14-29-50(45)56/h1-36H/i10D,11D,12D,13D,14D,15D,16D,17D,18D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D
• InChIKey: HIIUJDAMJOXHFP-IJHQQWEASA-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	790.91
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 [3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-5-yl]-triphenylsilane?

The IUPAC name of [3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-5-yl]-triphenylsilane (CID 177104046) is [3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-5-yl]-triphenylsilane.

What is the SMILES notation for [3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-5-yl]-triphenylsilane?

The canonical SMILES for [3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-5-yl]-triphenylsilane is [2H]c1c([2H])c([2H])c2c(c1[2H])OB1c3c([2H])c([2H])c([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c([2H])c3Oc3c([2H])c(-c4c([2H])c([2H])c([2H])c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c([2H])c-2c31.

What is the InChIKey of [3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-5-yl]-triphenylsilane?

The InChIKey is HIIUJDAMJOXHFP-IJHQQWEASA-N. The full InChI is InChI=1S/C54H36BNO2Si/c1-4-19-40(20-5-1)59(41-21-6-2-7-22-41,42-23-8-3-9-24-42)43-31-32-48-52(36-43)57-53-35-38(34-47-46-27-12-15-30-51(46)58-55(48)54(47)53)37-17-16-18-39(33-37)56-49-28-13-10-25-44(49)45-26-11-14-29-50(45)56/h1-36H/i10D,11D,12D,13D,14D,15D,16D,17D,18D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D.

What are the key properties of [3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-5-yl]-triphenylsilane?

[3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-5-yl]-triphenylsilane has a molecular weight of 790.91 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 [3,4,6,10,12,15,16,17,18-nonadeuterio-11-[2,3,4,6-tetradeuterio-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-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-5-yl]-triphenylsilane is sourced from PubChem (CID 177104046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).