6-tert-butyl-9-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-8-[2,6-di(dibenzothiophen-1-yl)-4-(trideuteriomethyl)phenyl]-4-(3,5-diphenylphenyl)-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-11-yl]carbazole-3-carbonitrile

C120H97BN4S2 — CID 171596217

About 6-tert-butyl-9-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-8-[2,6-di(dibenzothiophen-1-yl)-4-(trideuteriomethyl)phenyl]-4-(3,5-diphenylphenyl)-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-11-yl]carbazole-3-carbonitrile

6-tert-butyl-9-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-8-[2,6-di(dibenzothiophen-1-yl)-4-(trideuteriomethyl)phenyl]-4-(3,5-diphenylphenyl)-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-11-yl]carbazole-3-carbonitrile (PubChem CID 171596217) has the molecular formula C120H97BN4S2 and a molecular weight of 1673.09 g/mol. Its IUPAC name is 6-tert-butyl-9-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-8-[2,6-di(dibenzothiophen-1-yl)-4-(trideuteriomethyl)phenyl]-4-(3,5-diphenylphenyl)-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-11-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 6-tert-butyl-9-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-8-[2,6-di(dibenzothiophen-1-yl)-4-(trideuteriomethyl)phenyl]-4-(3,5-diphenylphenyl)-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-11-yl]carbazole-3-carbonitrile
• PubChem CID: 171596217
• Molecular Formula: C120H97BN4S2
• Molecular Weight: 1673.09 g/mol
• Exact Mass: 1671.74
• IUPAC Name: 6-tert-butyl-9-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-8-[2,6-di(dibenzothiophen-1-yl)-4-(trideuteriomethyl)phenyl]-4-(3,5-diphenylphenyl)-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-11-yl]carbazole-3-carbonitrile
• SMILES: [2H]C([2H])([2H])c1cc(-c2cccc3sc4ccccc4c23)c(N2c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3B3c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n5c6ccc(C#N)cc6c6cc(C(C)(C)C)ccc65)cc2c43)c(-c2cccc3sc4ccccc4c23)c1
• InChI: InChI=1S/C120H97BN4S2/c1-73-56-98(90-42-30-46-110-112(90)92-40-26-28-44-108(92)126-110)116(99(57-73)91-43-31-47-111-113(91)93-41-27-29-45-109(93)127-111)124-104-54-50-79(83-60-81(75-32-18-14-19-33-75)59-82(61-83)76-34-20-15-21-35-76)64-101(104)121-100-52-49-80(84-62-86(118(5,6)7)66-87(63-84)119(8,9)10)65-105(100)125(115-94(77-36-22-16-23-37-77)68-88(120(11,12)13)69-95(115)78-38-24-17-25-39-78)107-71-89(70-106(124)114(107)121)123-102-53-48-74(72-122)58-96(102)97-67-85(117(2,3)4)51-55-103(97)123/h14-71H,1-13H3/i1D3
• InChIKey: FKUUWLXBVQMBRL-FIBGUPNXSA-N
• XLogP: 32.31
• TPSA: 35.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1673.09
LogP ≤ 5	32.31
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 6-tert-butyl-9-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-8-[2,6-di(dibenzothiophen-1-yl)-4-(trideuteriomethyl)phenyl]-4-(3,5-diphenylphenyl)-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-11-yl]carbazole-3-carbonitrile?

The IUPAC name of 6-tert-butyl-9-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-8-[2,6-di(dibenzothiophen-1-yl)-4-(trideuteriomethyl)phenyl]-4-(3,5-diphenylphenyl)-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-11-yl]carbazole-3-carbonitrile (CID 171596217) is 6-tert-butyl-9-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-8-[2,6-di(dibenzothiophen-1-yl)-4-(trideuteriomethyl)phenyl]-4-(3,5-diphenylphenyl)-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-11-yl]carbazole-3-carbonitrile.

What is the SMILES notation for 6-tert-butyl-9-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-8-[2,6-di(dibenzothiophen-1-yl)-4-(trideuteriomethyl)phenyl]-4-(3,5-diphenylphenyl)-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-11-yl]carbazole-3-carbonitrile?

The canonical SMILES for 6-tert-butyl-9-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-8-[2,6-di(dibenzothiophen-1-yl)-4-(trideuteriomethyl)phenyl]-4-(3,5-diphenylphenyl)-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-11-yl]carbazole-3-carbonitrile is [2H]C([2H])([2H])c1cc(-c2cccc3sc4ccccc4c23)c(N2c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3B3c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n5c6ccc(C#N)cc6c6cc(C(C)(C)C)ccc65)cc2c43)c(-c2cccc3sc4ccccc4c23)c1.

What is the InChIKey of 6-tert-butyl-9-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-8-[2,6-di(dibenzothiophen-1-yl)-4-(trideuteriomethyl)phenyl]-4-(3,5-diphenylphenyl)-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-11-yl]carbazole-3-carbonitrile?

The InChIKey is FKUUWLXBVQMBRL-FIBGUPNXSA-N. The full InChI is InChI=1S/C120H97BN4S2/c1-73-56-98(90-42-30-46-110-112(90)92-40-26-28-44-108(92)126-110)116(99(57-73)91-43-31-47-111-113(91)93-41-27-29-45-109(93)127-111)124-104-54-50-79(83-60-81(75-32-18-14-19-33-75)59-82(61-83)76-34-20-15-21-35-76)64-101(104)121-100-52-49-80(84-62-86(118(5,6)7)66-87(63-84)119(8,9)10)65-105(100)125(115-94(77-36-22-16-23-37-77)68-88(120(11,12)13)69-95(115)78-38-24-17-25-39-78)107-71-89(70-106(124)114(107)121)123-102-53-48-74(72-122)58-96(102)97-67-85(117(2,3)4)51-55-103(97)123/h14-71H,1-13H3/i1D3.

What are the key properties of 6-tert-butyl-9-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-8-[2,6-di(dibenzothiophen-1-yl)-4-(trideuteriomethyl)phenyl]-4-(3,5-diphenylphenyl)-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-11-yl]carbazole-3-carbonitrile?

6-tert-butyl-9-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-8-[2,6-di(dibenzothiophen-1-yl)-4-(trideuteriomethyl)phenyl]-4-(3,5-diphenylphenyl)-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-11-yl]carbazole-3-carbonitrile has a molecular weight of 1673.09 g/mol, XLogP of 32.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-9-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-8-[2,6-di(dibenzothiophen-1-yl)-4-(trideuteriomethyl)phenyl]-4-(3,5-diphenylphenyl)-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-11-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 171596217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).