4-[11,17-bis(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[3-phenyl-5-[4-(trideuteriomethyl)phenyl]phenyl]-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]-2-carbazol-9-ylbenzonitrile

C96H84BN5 — CID 176649573

About 4-[11,17-bis(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[3-phenyl-5-[4-(trideuteriomethyl)phenyl]phenyl]-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]-2-carbazol-9-ylbenzonitrile

4-[11,17-bis(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[3-phenyl-5-[4-(trideuteriomethyl)phenyl]phenyl]-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]-2-carbazol-9-ylbenzonitrile (PubChem CID 176649573) has the molecular formula C96H84BN5 and a molecular weight of 1329.64 g/mol. Its IUPAC name is 4-[11,17-bis(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[3-phenyl-5-[4-(trideuteriomethyl)phenyl]phenyl]-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]-2-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 4-[11,17-bis(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[3-phenyl-5-[4-(trideuteriomethyl)phenyl]phenyl]-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]-2-carbazol-9-ylbenzonitrile
• PubChem CID: 176649573
• Molecular Formula: C96H84BN5
• Molecular Weight: 1329.64 g/mol
• Exact Mass: 1328.75
• IUPAC Name: 4-[11,17-bis(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[3-phenyl-5-[4-(trideuteriomethyl)phenyl]phenyl]-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]-2-carbazol-9-ylbenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1ccc(C#N)c(-n3c4ccccc4c4ccccc43)c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1cc(-c2ccccc2)cc(-c2ccc(C([2H])([2H])[2H])cc2)c1
• InChI: InChI=1S/C96H84BN5/c1-60-35-37-62(38-36-60)66-45-65(61-25-15-14-16-26-61)50-76(51-66)101-88-52-63(67-46-70(93(2,3)4)55-71(47-67)94(5,6)7)40-43-81(88)97-82-44-42-75(99-83-31-21-17-27-77(83)78-28-18-22-32-84(78)99)58-89(82)100(90-53-69(54-91(101)92(90)97)68-48-72(95(8,9)10)56-73(49-68)96(11,12)13)74-41-39-64(59-98)87(57-74)102-85-33-23-19-29-79(85)80-30-20-24-34-86(80)102/h14-58H,1-13H3/i1D3,17D,18D,21D,22D,27D,28D,31D,32D
• InChIKey: NDOXLVCPPAOINB-WNLVHZIPSA-N
• XLogP: 24.00
• TPSA: 40.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1329.64
LogP ≤ 5	24.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[11,17-bis(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[3-phenyl-5-[4-(trideuteriomethyl)phenyl]phenyl]-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]-2-carbazol-9-ylbenzonitrile?

The IUPAC name of 4-[11,17-bis(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[3-phenyl-5-[4-(trideuteriomethyl)phenyl]phenyl]-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]-2-carbazol-9-ylbenzonitrile (CID 176649573) is 4-[11,17-bis(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[3-phenyl-5-[4-(trideuteriomethyl)phenyl]phenyl]-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]-2-carbazol-9-ylbenzonitrile.

What is the SMILES notation for 4-[11,17-bis(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[3-phenyl-5-[4-(trideuteriomethyl)phenyl]phenyl]-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]-2-carbazol-9-ylbenzonitrile?

The canonical SMILES for 4-[11,17-bis(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[3-phenyl-5-[4-(trideuteriomethyl)phenyl]phenyl]-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]-2-carbazol-9-ylbenzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1ccc(C#N)c(-n3c4ccccc4c4ccccc43)c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1cc(-c2ccccc2)cc(-c2ccc(C([2H])([2H])[2H])cc2)c1.

What is the InChIKey of 4-[11,17-bis(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[3-phenyl-5-[4-(trideuteriomethyl)phenyl]phenyl]-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]-2-carbazol-9-ylbenzonitrile?

The InChIKey is NDOXLVCPPAOINB-WNLVHZIPSA-N. The full InChI is InChI=1S/C96H84BN5/c1-60-35-37-62(38-36-60)66-45-65(61-25-15-14-16-26-61)50-76(51-66)101-88-52-63(67-46-70(93(2,3)4)55-71(47-67)94(5,6)7)40-43-81(88)97-82-44-42-75(99-83-31-21-17-27-77(83)78-28-18-22-32-84(78)99)58-89(82)100(90-53-69(54-91(101)92(90)97)68-48-72(95(8,9)10)56-73(49-68)96(11,12)13)74-41-39-64(59-98)87(57-74)102-85-33-23-19-29-79(85)80-30-20-24-34-86(80)102/h14-58H,1-13H3/i1D3,17D,18D,21D,22D,27D,28D,31D,32D.

What are the key properties of 4-[11,17-bis(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[3-phenyl-5-[4-(trideuteriomethyl)phenyl]phenyl]-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]-2-carbazol-9-ylbenzonitrile?

4-[11,17-bis(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[3-phenyl-5-[4-(trideuteriomethyl)phenyl]phenyl]-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]-2-carbazol-9-ylbenzonitrile has a molecular weight of 1329.64 g/mol, XLogP of 24.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11,17-bis(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[3-phenyl-5-[4-(trideuteriomethyl)phenyl]phenyl]-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]-2-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 176649573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).