3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile

C103H81BN6 — CID 176649270

About 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile

3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile (PubChem CID 176649270) has the molecular formula C103H81BN6 and a molecular weight of 1438.79 g/mol. Its IUPAC name is 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 176649270
• Molecular Formula: C103H81BN6
• Molecular Weight: 1438.79 g/mol
• Exact Mass: 1437.82
• IUPAC Name: 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2cc(C#N)cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c([2H])c43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C103H81BN6/c1-101(2,3)72-44-50-93-85(56-72)86-57-73(102(4,5)6)45-51-94(86)106(93)75-46-48-88-96(61-75)109(77-53-65(64-105)52-76(60-77)107-91-41-27-24-38-81(91)84-54-70(43-49-92(84)107)66-28-14-10-15-29-66)97-62-78(108-89-39-25-22-36-79(89)80-37-23-26-40-90(80)108)63-98-99(97)104(88)87-47-42-71(67-30-16-11-17-31-67)55-95(87)110(98)100-82(68-32-18-12-19-33-68)58-74(103(7,8)9)59-83(100)69-34-20-13-21-35-69/h10-63H,1-9H3/i10D,11D,14D,15D,16D,17D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,36D,37D,38D,39D,40D,41D,43D,49D,54D
• InChIKey: VBKUKWYWOSVVBX-RHTYAVMHSA-N
• XLogP: 25.49
• TPSA: 45.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1438.79
LogP ≤ 5	25.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile (CID 176649270) is 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2cc(C#N)cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c([2H])c43)c2)c([2H])c1[2H].

What is the InChIKey of 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

The InChIKey is VBKUKWYWOSVVBX-RHTYAVMHSA-N. The full InChI is InChI=1S/C103H81BN6/c1-101(2,3)72-44-50-93-85(56-72)86-57-73(102(4,5)6)45-51-94(86)106(93)75-46-48-88-96(61-75)109(77-53-65(64-105)52-76(60-77)107-91-41-27-24-38-81(91)84-54-70(43-49-92(84)107)66-28-14-10-15-29-66)97-62-78(108-89-39-25-22-36-79(89)80-37-23-26-40-90(80)108)63-98-99(97)104(88)87-47-42-71(67-30-16-11-17-31-67)55-95(87)110(98)100-82(68-32-18-12-19-33-68)58-74(103(7,8)9)59-83(100)69-34-20-13-21-35-69/h10-63H,1-9H3/i10D,11D,14D,15D,16D,17D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,36D,37D,38D,39D,40D,41D,43D,49D,54D.

What are the key properties of 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 1438.79 g/mol, XLogP of 25.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 176649270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).