9-[8-[4-tert-butyl-2-(8-tert-butyldibenzothiophen-2-yl)-6-carbazol-9-ylphenyl]-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-4,18-diphenyl-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-11-yl]carbazole-3-carbonitrile

C111H77BN6S2 — CID 170532931

About 9-[8-[4-tert-butyl-2-(8-tert-butyldibenzothiophen-2-yl)-6-carbazol-9-ylphenyl]-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-4,18-diphenyl-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-11-yl]carbazole-3-carbonitrile

9-[8-[4-tert-butyl-2-(8-tert-butyldibenzothiophen-2-yl)-6-carbazol-9-ylphenyl]-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-4,18-diphenyl-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-11-yl]carbazole-3-carbonitrile (PubChem CID 170532931) has the molecular formula C111H77BN6S2 and a molecular weight of 1569.82 g/mol. Its IUPAC name is 9-[8-[4-tert-butyl-2-(8-tert-butyldibenzothiophen-2-yl)-6-carbazol-9-ylphenyl]-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-4,18-diphenyl-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-11-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[8-[4-tert-butyl-2-(8-tert-butyldibenzothiophen-2-yl)-6-carbazol-9-ylphenyl]-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-4,18-diphenyl-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-11-yl]carbazole-3-carbonitrile
• PubChem CID: 170532931
• Molecular Formula: C111H77BN6S2
• Molecular Weight: 1569.82 g/mol
• Exact Mass: 1568.57
• IUPAC Name: 9-[8-[4-tert-butyl-2-(8-tert-butyldibenzothiophen-2-yl)-6-carbazol-9-ylphenyl]-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-4,18-diphenyl-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-11-yl]carbazole-3-carbonitrile
• SMILES: CC(C)(C)c1cc(-c2ccc3sc4ccc(C(C)(C)C)cc4c3c2)c(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4N(c4c(-c5ccc6sc7ccccc7c6c5)cccc4-n4c5ccccc5c5ccccc54)c4cc(-n5c6ccccc6c6cc(C#N)ccc65)cc2c43)c(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C111H77BN6S2/c1-110(2,3)74-49-55-106-88(61-74)87-58-73(48-54-105(87)120-106)84-62-75(111(4,5)6)63-102(116-94-40-22-15-32-80(94)81-33-16-23-41-95(81)116)109(84)118-98-52-46-71(69-28-11-8-12-29-69)60-90(98)112-89-59-70(68-26-9-7-10-27-68)45-51-97(89)117(100-64-76(65-101(118)107(100)112)114-91-37-19-17-34-82(91)85-56-67(66-113)44-50-96(85)114)108-77(72-47-53-104-86(57-72)83-35-18-24-43-103(83)119-104)36-25-42-99(108)115-92-38-20-13-30-78(92)79-31-14-21-39-93(79)115/h7-65H,1-6H3
• InChIKey: VSTIGQGTKCVPRW-UHFFFAOYSA-N
• XLogP: 28.93
• TPSA: 45.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1569.82
LogP ≤ 5	28.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[8-[4-tert-butyl-2-(8-tert-butyldibenzothiophen-2-yl)-6-carbazol-9-ylphenyl]-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-4,18-diphenyl-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-11-yl]carbazole-3-carbonitrile?

The IUPAC name of 9-[8-[4-tert-butyl-2-(8-tert-butyldibenzothiophen-2-yl)-6-carbazol-9-ylphenyl]-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-4,18-diphenyl-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-11-yl]carbazole-3-carbonitrile (CID 170532931) is 9-[8-[4-tert-butyl-2-(8-tert-butyldibenzothiophen-2-yl)-6-carbazol-9-ylphenyl]-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-4,18-diphenyl-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-11-yl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[8-[4-tert-butyl-2-(8-tert-butyldibenzothiophen-2-yl)-6-carbazol-9-ylphenyl]-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-4,18-diphenyl-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-11-yl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[8-[4-tert-butyl-2-(8-tert-butyldibenzothiophen-2-yl)-6-carbazol-9-ylphenyl]-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-4,18-diphenyl-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-11-yl]carbazole-3-carbonitrile is CC(C)(C)c1cc(-c2ccc3sc4ccc(C(C)(C)C)cc4c3c2)c(N2c3ccc(-c4ccccc4)cc3B3c4cc(-c5ccccc5)ccc4N(c4c(-c5ccc6sc7ccccc7c6c5)cccc4-n4c5ccccc5c5ccccc54)c4cc(-n5c6ccccc6c6cc(C#N)ccc65)cc2c43)c(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 9-[8-[4-tert-butyl-2-(8-tert-butyldibenzothiophen-2-yl)-6-carbazol-9-ylphenyl]-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-4,18-diphenyl-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-11-yl]carbazole-3-carbonitrile?

The InChIKey is VSTIGQGTKCVPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H77BN6S2/c1-110(2,3)74-49-55-106-88(61-74)87-58-73(48-54-105(87)120-106)84-62-75(111(4,5)6)63-102(116-94-40-22-15-32-80(94)81-33-16-23-41-95(81)116)109(84)118-98-52-46-71(69-28-11-8-12-29-69)60-90(98)112-89-59-70(68-26-9-7-10-27-68)45-51-97(89)117(100-64-76(65-101(118)107(100)112)114-91-37-19-17-34-82(91)85-56-67(66-113)44-50-96(85)114)108-77(72-47-53-104-86(57-72)83-35-18-24-43-103(83)119-104)36-25-42-99(108)115-92-38-20-13-30-78(92)79-31-14-21-39-93(79)115/h7-65H,1-6H3.

What are the key properties of 9-[8-[4-tert-butyl-2-(8-tert-butyldibenzothiophen-2-yl)-6-carbazol-9-ylphenyl]-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-4,18-diphenyl-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-11-yl]carbazole-3-carbonitrile?

9-[8-[4-tert-butyl-2-(8-tert-butyldibenzothiophen-2-yl)-6-carbazol-9-ylphenyl]-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-4,18-diphenyl-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-11-yl]carbazole-3-carbonitrile has a molecular weight of 1569.82 g/mol, XLogP of 28.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-[4-tert-butyl-2-(8-tert-butyldibenzothiophen-2-yl)-6-carbazol-9-ylphenyl]-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-4,18-diphenyl-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-11-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 170532931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).