[3-[3,4,5,6,10,12,15,17,18-nonadeuterio-16-[2,3,4,5-tetradeuterio-6-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane

C60H40BNO2Si — CID 177103844

About [3-[3,4,5,6,10,12,15,17,18-nonadeuterio-16-[2,3,4,5-tetradeuterio-6-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane

[3-[3,4,5,6,10,12,15,17,18-nonadeuterio-16-[2,3,4,5-tetradeuterio-6-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane (PubChem CID 177103844) has the molecular formula C60H40BNO2Si and a molecular weight of 867.01 g/mol. Its IUPAC name is [3-[3,4,5,6,10,12,15,17,18-nonadeuterio-16-[2,3,4,5-tetradeuterio-6-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[3,4,5,6,10,12,15,17,18-nonadeuterio-16-[2,3,4,5-tetradeuterio-6-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane
• PubChem CID: 177103844
• Molecular Formula: C60H40BNO2Si
• Molecular Weight: 867.01 g/mol
• Exact Mass: 866.42
• IUPAC Name: [3-[3,4,5,6,10,12,15,17,18-nonadeuterio-16-[2,3,4,5-tetradeuterio-6-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)c([2H])c3c1B2Oc1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)c([2H])c1-3
• InChI: InChI=1S/C60H40BNO2Si/c1-4-20-44(21-5-1)65(45-22-6-2-7-23-45,46-24-8-3-9-25-46)47-26-18-19-41(37-47)43-39-52-51-38-42(35-36-57(51)64-61-53-30-13-17-34-58(53)63-59(40-43)60(52)61)48-27-10-14-31-54(48)62-55-32-15-11-28-49(55)50-29-12-16-33-56(50)62/h1-40H/i10D,11D,12D,13D,14D,15D,16D,17D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,38D,39D,40D
• InChIKey: GFSDZZSIUOLUDS-NYQJURJBSA-N
• XLogP: 10.77
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.01
LogP ≤ 5	10.77
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-[3,4,5,6,10,12,15,17,18-nonadeuterio-16-[2,3,4,5-tetradeuterio-6-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[3,4,5,6,10,12,15,17,18-nonadeuterio-16-[2,3,4,5-tetradeuterio-6-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane (CID 177103844) is [3-[3,4,5,6,10,12,15,17,18-nonadeuterio-16-[2,3,4,5-tetradeuterio-6-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[3,4,5,6,10,12,15,17,18-nonadeuterio-16-[2,3,4,5-tetradeuterio-6-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[3,4,5,6,10,12,15,17,18-nonadeuterio-16-[2,3,4,5-tetradeuterio-6-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane is [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c([2H])c(-c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)c([2H])c3c1B2Oc1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)c([2H])c1-3.

What is the InChIKey of [3-[3,4,5,6,10,12,15,17,18-nonadeuterio-16-[2,3,4,5-tetradeuterio-6-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane?

The InChIKey is GFSDZZSIUOLUDS-NYQJURJBSA-N. The full InChI is InChI=1S/C60H40BNO2Si/c1-4-20-44(21-5-1)65(45-22-6-2-7-23-45,46-24-8-3-9-25-46)47-26-18-19-41(37-47)43-39-52-51-38-42(35-36-57(51)64-61-53-30-13-17-34-58(53)63-59(40-43)60(52)61)48-27-10-14-31-54(48)62-55-32-15-11-28-49(55)50-29-12-16-33-56(50)62/h1-40H/i10D,11D,12D,13D,14D,15D,16D,17D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,38D,39D,40D.

What are the key properties of [3-[3,4,5,6,10,12,15,17,18-nonadeuterio-16-[2,3,4,5-tetradeuterio-6-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane?

[3-[3,4,5,6,10,12,15,17,18-nonadeuterio-16-[2,3,4,5-tetradeuterio-6-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane has a molecular weight of 867.01 g/mol, XLogP of 10.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3,4,5,6,10,12,15,17,18-nonadeuterio-16-[2,3,4,5-tetradeuterio-6-(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-2,4,6,9,11,13(21),14(19),15,17-nonaen-11-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 177103844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).