[3-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-2,4,5,6-tetradeuteriophenyl]-triphenylsilane

C102H86BN3Si — CID 177109542

About [3-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-2,4,5,6-tetradeuteriophenyl]-triphenylsilane

[3-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-2,4,5,6-tetradeuteriophenyl]-triphenylsilane (PubChem CID 177109542) has the molecular formula C102H86BN3Si and a molecular weight of 1410.84 g/mol. Its IUPAC name is [3-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-2,4,5,6-tetradeuteriophenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-2,4,5,6-tetradeuteriophenyl]-triphenylsilane
• PubChem CID: 177109542
• Molecular Formula: C102H86BN3Si
• Molecular Weight: 1410.84 g/mol
• Exact Mass: 1409.78
• IUPAC Name: [3-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-2,4,5,6-tetradeuteriophenyl]-triphenylsilane
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2c([2H])c([2H])c(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)c([2H])c2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1[2H]
• InChI: InChI=1S/C102H86BN3Si/c1-100(2,3)75-62-85(69-36-17-10-18-37-69)98(86(63-75)70-38-19-11-20-39-70)105-93-61-74(73-44-35-51-82(60-73)107(79-45-25-14-26-46-79,80-47-27-15-28-48-80)81-49-29-16-30-50-81)56-58-89(93)103-90-59-57-78(104-91-54-33-31-52-83(91)84-53-32-34-55-92(84)104)68-94(90)106(96-67-77(102(7,8)9)66-95(105)97(96)103)99-87(71-40-21-12-22-41-71)64-76(101(4,5)6)65-88(99)72-42-23-13-24-43-72/h10-68H,1-9H3/i31D,32D,33D,34D,35D,44D,51D,52D,53D,54D,55D,56D,57D,58D,59D,60D,61D,68D
• InChIKey: UQFPRDBMTKUQBO-SXCIHFILSA-N
• XLogP: 22.47
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1410.84
LogP ≤ 5	22.47
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-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-2,4,5,6-tetradeuteriophenyl]-triphenylsilane?

The IUPAC name of [3-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-2,4,5,6-tetradeuteriophenyl]-triphenylsilane (CID 177109542) is [3-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-2,4,5,6-tetradeuteriophenyl]-triphenylsilane.

What is the SMILES notation for [3-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-2,4,5,6-tetradeuteriophenyl]-triphenylsilane?

The canonical SMILES for [3-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-2,4,5,6-tetradeuteriophenyl]-triphenylsilane is [2H]c1c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2c([2H])c([2H])c(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)c([2H])c2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1[2H].

What is the InChIKey of [3-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-2,4,5,6-tetradeuteriophenyl]-triphenylsilane?

The InChIKey is UQFPRDBMTKUQBO-SXCIHFILSA-N. The full InChI is InChI=1S/C102H86BN3Si/c1-100(2,3)75-62-85(69-36-17-10-18-37-69)98(86(63-75)70-38-19-11-20-39-70)105-93-61-74(73-44-35-51-82(60-73)107(79-45-25-14-26-46-79,80-47-27-15-28-48-80)81-49-29-16-30-50-81)56-58-89(93)103-90-59-57-78(104-91-54-33-31-52-83(91)84-53-32-34-55-92(84)104)68-94(90)106(96-67-77(102(7,8)9)66-95(105)97(96)103)99-87(71-40-21-12-22-41-71)64-76(101(4,5)6)65-88(99)72-42-23-13-24-43-72/h10-68H,1-9H3/i31D,32D,33D,34D,35D,44D,51D,52D,53D,54D,55D,56D,57D,58D,59D,60D,61D,68D.

What are the key properties of [3-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-2,4,5,6-tetradeuteriophenyl]-triphenylsilane?

[3-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-2,4,5,6-tetradeuteriophenyl]-triphenylsilane has a molecular weight of 1410.84 g/mol, XLogP of 22.47, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-2,4,5,6-tetradeuteriophenyl]-triphenylsilane is sourced from PubChem (CID 177109542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).