[3-[3,4,5,6,10,12,17,18-octadeuterio-16-[2,4-dideuterio-3-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-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

C61H42BNO2Si — CID 177104910

About [3-[3,4,5,6,10,12,17,18-octadeuterio-16-[2,4-dideuterio-3-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-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-[3,4,5,6,10,12,17,18-octadeuterio-16-[2,4-dideuterio-3-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-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 177104910) has the molecular formula C61H42BNO2Si and a molecular weight of 877.01 g/mol. Its IUPAC name is [3-[3,4,5,6,10,12,17,18-octadeuterio-16-[2,4-dideuterio-3-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-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-[3,4,5,6,10,12,17,18-octadeuterio-16-[2,4-dideuterio-3-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-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: 177104910
• Molecular Formula: C61H42BNO2Si
• Molecular Weight: 877.01 g/mol
• Exact Mass: 876.41
• IUPAC Name: [3-[3,4,5,6,10,12,17,18-octadeuterio-16-[2,4-dideuterio-3-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-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]c1ccc(-c2cc3c(c([2H])c2[2H])OB2c4c([2H])c([2H])c([2H])c([2H])c4Oc4c([2H])c(-c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)c([2H])c-3c42)c([2H])c1-n1c2c([2H])c([2H])c([2H])c([2H])c2c2c([2H])c([2H])c([2H])c(C)c21
• InChI: InChI=1S/C61H42BNO2Si/c1-41-18-15-30-52-51-29-11-13-32-56(51)63(61(41)52)46-21-16-19-42(36-46)44-34-35-57-53(38-44)54-39-45(40-59-60(54)62(65-57)55-31-12-14-33-58(55)64-59)43-20-17-28-50(37-43)66(47-22-5-2-6-23-47,48-24-7-3-8-25-48)49-26-9-4-10-27-49/h2-40H,1H3/i11D,12D,13D,14D,15D,18D,21D,29D,30D,31D,32D,33D,34D,35D,36D,39D,40D
• InChIKey: QHOLBPHJTDRBHB-WKRPSXKRSA-N
• XLogP: 11.07
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.01
LogP ≤ 5	11.07
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-[3,4,5,6,10,12,17,18-octadeuterio-16-[2,4-dideuterio-3-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-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-[3,4,5,6,10,12,17,18-octadeuterio-16-[2,4-dideuterio-3-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-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 177104910) is [3-[3,4,5,6,10,12,17,18-octadeuterio-16-[2,4-dideuterio-3-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-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-[3,4,5,6,10,12,17,18-octadeuterio-16-[2,4-dideuterio-3-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-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-[3,4,5,6,10,12,17,18-octadeuterio-16-[2,4-dideuterio-3-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-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]c1ccc(-c2cc3c(c([2H])c2[2H])OB2c4c([2H])c([2H])c([2H])c([2H])c4Oc4c([2H])c(-c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)c([2H])c-3c42)c([2H])c1-n1c2c([2H])c([2H])c([2H])c([2H])c2c2c([2H])c([2H])c([2H])c(C)c21.

What is the InChIKey of [3-[3,4,5,6,10,12,17,18-octadeuterio-16-[2,4-dideuterio-3-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-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 QHOLBPHJTDRBHB-WKRPSXKRSA-N. The full InChI is InChI=1S/C61H42BNO2Si/c1-41-18-15-30-52-51-29-11-13-32-56(51)63(61(41)52)46-21-16-19-42(36-46)44-34-35-57-53(38-44)54-39-45(40-59-60(54)62(65-57)55-31-12-14-33-58(55)64-59)43-20-17-28-50(37-43)66(47-22-5-2-6-23-47,48-24-7-3-8-25-48)49-26-9-4-10-27-49/h2-40H,1H3/i11D,12D,13D,14D,15D,18D,21D,29D,30D,31D,32D,33D,34D,35D,36D,39D,40D.

What are the key properties of [3-[3,4,5,6,10,12,17,18-octadeuterio-16-[2,4-dideuterio-3-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-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-[3,4,5,6,10,12,17,18-octadeuterio-16-[2,4-dideuterio-3-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-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 877.01 g/mol, XLogP of 11.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3,4,5,6,10,12,17,18-octadeuterio-16-[2,4-dideuterio-3-(1,2,3,4,5,6,7-heptadeuterio-8-methylcarbazol-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 177104910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).