6-tert-butyl-9-[14-(4-tert-butyl-2-phenylphenyl)-17-(2-carbazol-9-yl-3,4,5-trideuterio-6-dibenzothiophen-1-ylphenyl)-8-(2,4-diphenylphenyl)-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-nonaen-11-yl]carbazole-3-carbonitrile

C105H76BN5S — CID 170532871

About 6-tert-butyl-9-[14-(4-tert-butyl-2-phenylphenyl)-17-(2-carbazol-9-yl-3,4,5-trideuterio-6-dibenzothiophen-1-ylphenyl)-8-(2,4-diphenylphenyl)-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-nonaen-11-yl]carbazole-3-carbonitrile

6-tert-butyl-9-[14-(4-tert-butyl-2-phenylphenyl)-17-(2-carbazol-9-yl-3,4,5-trideuterio-6-dibenzothiophen-1-ylphenyl)-8-(2,4-diphenylphenyl)-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-nonaen-11-yl]carbazole-3-carbonitrile (PubChem CID 170532871) has the molecular formula C105H76BN5S and a molecular weight of 1458.73 g/mol. Its IUPAC name is 6-tert-butyl-9-[14-(4-tert-butyl-2-phenylphenyl)-17-(2-carbazol-9-yl-3,4,5-trideuterio-6-dibenzothiophen-1-ylphenyl)-8-(2,4-diphenylphenyl)-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-nonaen-11-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 6-tert-butyl-9-[14-(4-tert-butyl-2-phenylphenyl)-17-(2-carbazol-9-yl-3,4,5-trideuterio-6-dibenzothiophen-1-ylphenyl)-8-(2,4-diphenylphenyl)-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-nonaen-11-yl]carbazole-3-carbonitrile
• PubChem CID: 170532871
• Molecular Formula: C105H76BN5S
• Molecular Weight: 1458.73 g/mol
• Exact Mass: 1457.64
• IUPAC Name: 6-tert-butyl-9-[14-(4-tert-butyl-2-phenylphenyl)-17-(2-carbazol-9-yl-3,4,5-trideuterio-6-dibenzothiophen-1-ylphenyl)-8-(2,4-diphenylphenyl)-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-nonaen-11-yl]carbazole-3-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(-c5c(-c6cccc7sc8ccccc8c67)c([2H])c([2H])c([2H])c5-n5c6ccccc6c6ccccc65)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n5c6ccc(C#N)cc6c6cc(C(C)(C)C)ccc65)cc(c42)N3c2ccc(-c3ccccc3)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C105H76BN5S/c1-104(2,3)74-49-55-91(83(61-74)70-33-17-10-18-34-70)111-96-60-73(101-79(80-39-26-44-100-102(80)81-37-21-24-43-99(81)112-100)38-25-42-95(101)109-88-40-22-19-35-77(88)78-36-20-23-41-89(78)109)46-51-86(96)106-87-59-72(68-29-13-8-14-30-68)48-54-94(87)110(90-53-47-71(67-27-11-7-12-28-67)58-82(90)69-31-15-9-16-32-69)97-63-76(64-98(111)103(97)106)108-92-52-45-66(65-107)57-84(92)85-62-75(105(4,5)6)50-56-93(85)108/h7-64H,1-6H3/i8D,13D,14D,25D,29D,30D,38D,42D
• InChIKey: KLLQFEQVGDXYNW-WCICIAGXSA-N
• XLogP: 26.80
• TPSA: 40.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1458.73
LogP ≤ 5	26.80
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-phenylphenyl)-17-(2-carbazol-9-yl-3,4,5-trideuterio-6-dibenzothiophen-1-ylphenyl)-8-(2,4-diphenylphenyl)-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-nonaen-11-yl]carbazole-3-carbonitrile?

The IUPAC name of 6-tert-butyl-9-[14-(4-tert-butyl-2-phenylphenyl)-17-(2-carbazol-9-yl-3,4,5-trideuterio-6-dibenzothiophen-1-ylphenyl)-8-(2,4-diphenylphenyl)-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-nonaen-11-yl]carbazole-3-carbonitrile (CID 170532871) is 6-tert-butyl-9-[14-(4-tert-butyl-2-phenylphenyl)-17-(2-carbazol-9-yl-3,4,5-trideuterio-6-dibenzothiophen-1-ylphenyl)-8-(2,4-diphenylphenyl)-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-nonaen-11-yl]carbazole-3-carbonitrile.

What is the SMILES notation for 6-tert-butyl-9-[14-(4-tert-butyl-2-phenylphenyl)-17-(2-carbazol-9-yl-3,4,5-trideuterio-6-dibenzothiophen-1-ylphenyl)-8-(2,4-diphenylphenyl)-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-nonaen-11-yl]carbazole-3-carbonitrile?

The canonical SMILES for 6-tert-butyl-9-[14-(4-tert-butyl-2-phenylphenyl)-17-(2-carbazol-9-yl-3,4,5-trideuterio-6-dibenzothiophen-1-ylphenyl)-8-(2,4-diphenylphenyl)-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-nonaen-11-yl]carbazole-3-carbonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(-c5c(-c6cccc7sc8ccccc8c67)c([2H])c([2H])c([2H])c5-n5c6ccccc6c6ccccc65)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n5c6ccc(C#N)cc6c6cc(C(C)(C)C)ccc65)cc(c42)N3c2ccc(-c3ccccc3)cc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 6-tert-butyl-9-[14-(4-tert-butyl-2-phenylphenyl)-17-(2-carbazol-9-yl-3,4,5-trideuterio-6-dibenzothiophen-1-ylphenyl)-8-(2,4-diphenylphenyl)-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-nonaen-11-yl]carbazole-3-carbonitrile?

The InChIKey is KLLQFEQVGDXYNW-WCICIAGXSA-N. The full InChI is InChI=1S/C105H76BN5S/c1-104(2,3)74-49-55-91(83(61-74)70-33-17-10-18-34-70)111-96-60-73(101-79(80-39-26-44-100-102(80)81-37-21-24-43-99(81)112-100)38-25-42-95(101)109-88-40-22-19-35-77(88)78-36-20-23-41-89(78)109)46-51-86(96)106-87-59-72(68-29-13-8-14-30-68)48-54-94(87)110(90-53-47-71(67-27-11-7-12-28-67)58-82(90)69-31-15-9-16-32-69)97-63-76(64-98(111)103(97)106)108-92-52-45-66(65-107)57-84(92)85-62-75(105(4,5)6)50-56-93(85)108/h7-64H,1-6H3/i8D,13D,14D,25D,29D,30D,38D,42D.

What are the key properties of 6-tert-butyl-9-[14-(4-tert-butyl-2-phenylphenyl)-17-(2-carbazol-9-yl-3,4,5-trideuterio-6-dibenzothiophen-1-ylphenyl)-8-(2,4-diphenylphenyl)-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-nonaen-11-yl]carbazole-3-carbonitrile?

6-tert-butyl-9-[14-(4-tert-butyl-2-phenylphenyl)-17-(2-carbazol-9-yl-3,4,5-trideuterio-6-dibenzothiophen-1-ylphenyl)-8-(2,4-diphenylphenyl)-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-nonaen-11-yl]carbazole-3-carbonitrile has a molecular weight of 1458.73 g/mol, XLogP of 26.80, 10 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-phenylphenyl)-17-(2-carbazol-9-yl-3,4,5-trideuterio-6-dibenzothiophen-1-ylphenyl)-8-(2,4-diphenylphenyl)-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-nonaen-11-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 170532871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).