4-[14-[4-tert-butyl-2-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-6-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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

C117H117BN6 — CID 176649106

About 4-[14-[4-tert-butyl-2-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-6-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-[14-[4-tert-butyl-2-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-6-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 176649106) has the molecular formula C117H117BN6 and a molecular weight of 1622.10 g/mol. Its IUPAC name is 4-[14-[4-tert-butyl-2-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-6-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-[14-[4-tert-butyl-2-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-6-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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: 176649106
• Molecular Formula: C117H117BN6
• Molecular Weight: 1622.10 g/mol
• Exact Mass: 1620.97
• IUPAC Name: 4-[14-[4-tert-butyl-2-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-6-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4ccc(C#N)c(-n5c6ccccc6c6ccccc65)c4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc2c43)c([2H])c(C(C)(C)C)c1[2H]
• InChI: InChI=1S/C117H117BN6/c1-110(2,3)76-36-32-35-72(55-76)90-66-83(117(22,23)24)65-89(71-33-26-25-27-34-71)109(90)124-105-69-86(121-101-53-44-79(113(10,11)12)63-93(101)94-64-80(114(13,14)15)45-54-102(94)121)48-50-96(105)118-95-49-47-85(120-99-51-42-77(111(4,5)6)61-91(99)92-62-78(112(7,8)9)43-52-100(92)120)68-104(95)122(106-58-75(59-107(124)108(106)118)74-56-81(115(16,17)18)60-82(57-74)116(19,20)21)84-46-41-73(70-119)103(67-84)123-97-39-30-28-37-87(97)88-38-29-31-40-98(88)123/h25-69H,1-24H3/i32D,35D,36D,55D
• InChIKey: FNIHZTHHOAQBJD-DWEJLRCCSA-N
• XLogP: 30.31
• TPSA: 45.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1622.10
LogP ≤ 5	30.31
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 4-[14-[4-tert-butyl-2-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-6-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-[14-[4-tert-butyl-2-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-6-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 176649106) is 4-[14-[4-tert-butyl-2-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-6-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-[14-[4-tert-butyl-2-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-6-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-[14-[4-tert-butyl-2-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-6-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4ccc(C#N)c(-n5c6ccccc6c6ccccc65)c4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc2c43)c([2H])c(C(C)(C)C)c1[2H].

What is the InChIKey of 4-[14-[4-tert-butyl-2-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-6-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 FNIHZTHHOAQBJD-DWEJLRCCSA-N. The full InChI is InChI=1S/C117H117BN6/c1-110(2,3)76-36-32-35-72(55-76)90-66-83(117(22,23)24)65-89(71-33-26-25-27-34-71)109(90)124-105-69-86(121-101-53-44-79(113(10,11)12)63-93(101)94-64-80(114(13,14)15)45-54-102(94)121)48-50-96(105)118-95-49-47-85(120-99-51-42-77(111(4,5)6)61-91(99)92-62-78(112(7,8)9)43-52-100(92)120)68-104(95)122(106-58-75(59-107(124)108(106)118)74-56-81(115(16,17)18)60-82(57-74)116(19,20)21)84-46-41-73(70-119)103(67-84)123-97-39-30-28-37-87(97)88-38-29-31-40-98(88)123/h25-69H,1-24H3/i32D,35D,36D,55D.

What are the key properties of 4-[14-[4-tert-butyl-2-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-6-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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-[14-[4-tert-butyl-2-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-6-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 1622.10 g/mol, XLogP of 30.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[14-[4-tert-butyl-2-(3-tert-butyl-2,4,5,6-tetradeuteriophenyl)-6-phenylphenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 176649106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).