11-tert-butyl-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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-nonaene

C102H79BN4S2 — CID 170532930

About 11-tert-butyl-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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-nonaene

11-tert-butyl-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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-nonaene (PubChem CID 170532930) has the molecular formula C102H79BN4S2 and a molecular weight of 1440.76 g/mol. Its IUPAC name is 11-tert-butyl-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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-nonaene
• PubChem CID: 170532930
• Molecular Formula: C102H79BN4S2
• Molecular Weight: 1440.76 g/mol
• Exact Mass: 1439.62
• IUPAC Name: 11-tert-butyl-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N(c4c(-c5ccc6sc7ccccc7c6c5)cccc4-n4c5ccccc5c5ccccc54)c4cc(C(C)(C)C)cc(c42)N3c2c(-c3cccc4c3sc3ccccc34)cccc2-n2c3ccccc3c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C102H79BN4S2/c1-100(2,3)67-54-66(55-68(59-67)101(4,5)6)64-48-51-81-90(58-64)107(97-70(65-50-53-95-80(56-65)76-35-18-23-46-93(76)108-95)36-26-44-88(97)104-83-40-19-13-30-71(83)72-31-14-20-41-84(72)104)92-61-69(102(7,8)9)60-91-96(92)103(81)82-57-63(62-28-11-10-12-29-62)49-52-87(82)106(91)98-77(79-39-25-38-78-75-34-17-24-47-94(75)109-99(78)79)37-27-45-89(98)105-85-42-21-15-32-73(85)74-33-16-22-43-86(74)105/h10-61H,1-9H3/i10D,11D,12D,28D,29D
• InChIKey: DIBKAMJBZUIUFT-LHOWJSFISA-N
• XLogP: 27.26
• TPSA: 16.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1440.76
LogP ≤ 5	27.26
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 11-tert-butyl-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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-nonaene?

The IUPAC name of 11-tert-butyl-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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-nonaene (CID 170532930) is 11-tert-butyl-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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-nonaene.

What is the SMILES notation for 11-tert-butyl-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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-nonaene?

The canonical SMILES for 11-tert-butyl-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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-nonaene is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N(c4c(-c5ccc6sc7ccccc7c6c5)cccc4-n4c5ccccc5c5ccccc54)c4cc(C(C)(C)C)cc(c42)N3c2c(-c3cccc4c3sc3ccccc34)cccc2-n2c3ccccc3c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 11-tert-butyl-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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-nonaene?

The InChIKey is DIBKAMJBZUIUFT-LHOWJSFISA-N. The full InChI is InChI=1S/C102H79BN4S2/c1-100(2,3)67-54-66(55-68(59-67)101(4,5)6)64-48-51-81-90(58-64)107(97-70(65-50-53-95-80(56-65)76-35-18-23-46-93(76)108-95)36-26-44-88(97)104-83-40-19-13-30-71(83)72-31-14-20-41-84(72)104)92-61-69(102(7,8)9)60-91-96(92)103(81)82-57-63(62-28-11-10-12-29-62)49-52-87(82)106(91)98-77(79-39-25-38-78-75-34-17-24-47-94(75)109-99(78)79)37-27-45-89(98)105-85-42-21-15-32-73(85)74-33-16-22-43-86(74)105/h10-61H,1-9H3/i10D,11D,12D,28D,29D.

What are the key properties of 11-tert-butyl-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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-nonaene?

11-tert-butyl-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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-nonaene has a molecular weight of 1440.76 g/mol, XLogP of 27.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-(2-carbazol-9-yl-6-dibenzothiophen-2-ylphenyl)-8-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-17-(3,5-ditert-butylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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-nonaene is sourced from PubChem (CID 170532930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).