3-tert-butyl-6-[11-tert-butyl-14-(3-carbazol-9-yl-4-cyanophenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile

C82H60BN7 — CID 176649143

About 3-tert-butyl-6-[11-tert-butyl-14-(3-carbazol-9-yl-4-cyanophenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile

3-tert-butyl-6-[11-tert-butyl-14-(3-carbazol-9-yl-4-cyanophenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile (PubChem CID 176649143) has the molecular formula C82H60BN7 and a molecular weight of 1167.32 g/mol. Its IUPAC name is 3-tert-butyl-6-[11-tert-butyl-14-(3-carbazol-9-yl-4-cyanophenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 3-tert-butyl-6-[11-tert-butyl-14-(3-carbazol-9-yl-4-cyanophenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile
• PubChem CID: 176649143
• Molecular Formula: C82H60BN7
• Molecular Weight: 1167.32 g/mol
• Exact Mass: 1166.58
• IUPAC Name: 3-tert-butyl-6-[11-tert-butyl-14-(3-carbazol-9-yl-4-cyanophenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2ccc(C(C)(C)C)c(-n4c5ccccc5c5ccccc54)c2C#N)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2ccc(C#N)c(-n3c4ccccc4c4ccccc43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C82H60BN7/c1-81(2,3)54-45-77-79-78(46-54)89(73-43-40-64(82(4,5)6)80(63(73)50-85)90-71-34-20-14-28-61(71)62-29-15-21-35-72(62)90)75-44-52(51-22-8-7-9-23-51)37-41-65(75)83(79)66-42-39-56(86-67-30-16-10-24-57(67)58-25-11-17-31-68(58)86)48-76(66)87(77)55-38-36-53(49-84)74(47-55)88-69-32-18-12-26-59(69)60-27-13-19-33-70(60)88/h7-48H,1-6H3/i7D,8D,9D,10D,11D,16D,17D,22D,23D,24D,25D,30D,31D
• InChIKey: KTOWYLZVMGLKJX-YTJIAICRSA-N
• XLogP: 19.07
• TPSA: 68.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.32
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[11-tert-butyl-14-(3-carbazol-9-yl-4-cyanophenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile?

The IUPAC name of 3-tert-butyl-6-[11-tert-butyl-14-(3-carbazol-9-yl-4-cyanophenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile (CID 176649143) is 3-tert-butyl-6-[11-tert-butyl-14-(3-carbazol-9-yl-4-cyanophenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile.

What is the SMILES notation for 3-tert-butyl-6-[11-tert-butyl-14-(3-carbazol-9-yl-4-cyanophenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile?

The canonical SMILES for 3-tert-butyl-6-[11-tert-butyl-14-(3-carbazol-9-yl-4-cyanophenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2ccc(C(C)(C)C)c(-n4c5ccccc5c5ccccc54)c2C#N)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2ccc(C#N)c(-n3c4ccccc4c4ccccc43)c2)c([2H])c1[2H].

What is the InChIKey of 3-tert-butyl-6-[11-tert-butyl-14-(3-carbazol-9-yl-4-cyanophenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile?

The InChIKey is KTOWYLZVMGLKJX-YTJIAICRSA-N. The full InChI is InChI=1S/C82H60BN7/c1-81(2,3)54-45-77-79-78(46-54)89(73-43-40-64(82(4,5)6)80(63(73)50-85)90-71-34-20-14-28-61(71)62-29-15-21-35-72(62)90)75-44-52(51-22-8-7-9-23-51)37-41-65(75)83(79)66-42-39-56(86-67-30-16-10-24-57(67)58-25-11-17-31-68(58)86)48-76(66)87(77)55-38-36-53(49-84)74(47-55)88-69-32-18-12-26-59(69)60-27-13-19-33-70(60)88/h7-48H,1-6H3/i7D,8D,9D,10D,11D,16D,17D,22D,23D,24D,25D,30D,31D.

What are the key properties of 3-tert-butyl-6-[11-tert-butyl-14-(3-carbazol-9-yl-4-cyanophenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile?

3-tert-butyl-6-[11-tert-butyl-14-(3-carbazol-9-yl-4-cyanophenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile has a molecular weight of 1167.32 g/mol, XLogP of 19.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-6-[11-tert-butyl-14-(3-carbazol-9-yl-4-cyanophenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 176649143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).