2-carbazol-9-yl-6-[14-(3-carbazol-9-yl-4-cyanophenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-11-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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]-4-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile

C116H104BN7 — CID 176649198

About 2-carbazol-9-yl-6-[14-(3-carbazol-9-yl-4-cyanophenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-11-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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]-4-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile

2-carbazol-9-yl-6-[14-(3-carbazol-9-yl-4-cyanophenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-11-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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]-4-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile (PubChem CID 176649198) has the molecular formula C116H104BN7 and a molecular weight of 1615.02 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-[14-(3-carbazol-9-yl-4-cyanophenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-11-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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]-4-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-6-[14-(3-carbazol-9-yl-4-cyanophenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-11-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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]-4-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile
• PubChem CID: 176649198
• Molecular Formula: C116H104BN7
• Molecular Weight: 1615.02 g/mol
• Exact Mass: 1613.89
• IUPAC Name: 2-carbazol-9-yl-6-[14-(3-carbazol-9-yl-4-cyanophenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-11-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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]-4-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc4c5c(c3)N(c3cc(-c6c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c6[2H])cc(-n6c7ccccc7c7ccccc76)c3C#N)c3cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)ccc3B5c3ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc3N4c3ccc(C#N)c(-n4c5ccccc5c5ccccc54)c3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C116H104BN7/c1-111(2,3)80-45-51-101-92(65-80)93-66-81(112(4,5)6)46-52-102(93)120(101)87-48-50-96-107(68-87)121(86-47-43-75(69-118)103(67-86)122-97-39-26-22-35-88(97)89-36-23-27-40-98(89)122)108-61-78(73-34-30-33-72(53-73)71-31-20-19-21-32-71)62-109-110(108)117(96)95-49-44-74(76-54-82(113(7,8)9)63-83(55-76)114(10,11)12)58-106(95)124(109)105-60-79(77-56-84(115(13,14)15)64-85(57-77)116(16,17)18)59-104(94(105)70-119)123-99-41-28-24-37-90(99)91-38-25-29-42-100(91)123/h19-68H,1-18H3/i19D,20D,21D,31D,32D,56D,57D,64D
• InChIKey: WYWKSLPCGNTXSN-LDYLDDPVSA-N
• XLogP: 29.26
• TPSA: 68.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1615.02
LogP ≤ 5	29.26
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 2-carbazol-9-yl-6-[14-(3-carbazol-9-yl-4-cyanophenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-11-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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]-4-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile?

The IUPAC name of 2-carbazol-9-yl-6-[14-(3-carbazol-9-yl-4-cyanophenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-11-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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]-4-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile (CID 176649198) is 2-carbazol-9-yl-6-[14-(3-carbazol-9-yl-4-cyanophenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-11-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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]-4-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile.

What is the SMILES notation for 2-carbazol-9-yl-6-[14-(3-carbazol-9-yl-4-cyanophenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-11-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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]-4-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile?

The canonical SMILES for 2-carbazol-9-yl-6-[14-(3-carbazol-9-yl-4-cyanophenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-11-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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]-4-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile is [2H]c1c([2H])c([2H])c(-c2cccc(-c3cc4c5c(c3)N(c3cc(-c6c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c6[2H])cc(-n6c7ccccc7c7ccccc76)c3C#N)c3cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)ccc3B5c3ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc3N4c3ccc(C#N)c(-n4c5ccccc5c5ccccc54)c3)c2)c([2H])c1[2H].

What is the InChIKey of 2-carbazol-9-yl-6-[14-(3-carbazol-9-yl-4-cyanophenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-11-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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]-4-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile?

The InChIKey is WYWKSLPCGNTXSN-LDYLDDPVSA-N. The full InChI is InChI=1S/C116H104BN7/c1-111(2,3)80-45-51-101-92(65-80)93-66-81(112(4,5)6)46-52-102(93)120(101)87-48-50-96-107(68-87)121(86-47-43-75(69-118)103(67-86)122-97-39-26-22-35-88(97)89-36-23-27-40-98(89)122)108-61-78(73-34-30-33-72(53-73)71-31-20-19-21-32-71)62-109-110(108)117(96)95-49-44-74(76-54-82(113(7,8)9)63-83(55-76)114(10,11)12)58-106(95)124(109)105-60-79(77-56-84(115(13,14)15)64-85(57-77)116(16,17)18)59-104(94(105)70-119)123-99-41-28-24-37-90(99)91-38-25-29-42-100(91)123/h19-68H,1-18H3/i19D,20D,21D,31D,32D,56D,57D,64D.

What are the key properties of 2-carbazol-9-yl-6-[14-(3-carbazol-9-yl-4-cyanophenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-11-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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]-4-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile?

2-carbazol-9-yl-6-[14-(3-carbazol-9-yl-4-cyanophenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-11-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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]-4-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile has a molecular weight of 1615.02 g/mol, XLogP of 29.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-6-[14-(3-carbazol-9-yl-4-cyanophenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-11-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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]-4-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile is sourced from PubChem (CID 176649198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).