11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-20-(2-pyren-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

C102H80BN3S — CID 176828776

About 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-20-(2-pyren-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-20-(2-pyren-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 176828776) has the molecular formula C102H80BN3S and a molecular weight of 1393.68 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-20-(2-pyren-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-20-(2-pyren-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• PubChem CID: 176828776
• Molecular Formula: C102H80BN3S
• Molecular Weight: 1393.68 g/mol
• Exact Mass: 1392.64
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-20-(2-pyren-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• SMILES: [2H]c1c([2H])c(-n2c3ccccc3c3ccccc32)c([2H])c2c1B1c3sc4c(-c5ccccc5-c5ccc6ccc7cccc8ccc5c6c78)cccc4c3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C102H80BN3S/c1-100(2,3)70-56-82(63-30-14-10-15-31-63)95(83(57-70)64-32-16-11-17-33-64)105-89-62-73(104-87-46-26-24-42-77(87)78-43-25-27-47-88(78)104)52-55-86(89)103-94-90(105)60-72(102(7,8)9)61-91(94)106(96-84(65-34-18-12-19-35-65)58-71(101(4,5)6)59-85(96)66-36-20-13-21-37-66)97-81-45-29-44-80(98(81)107-99(97)103)75-41-23-22-40-74(75)76-53-50-69-49-48-67-38-28-39-68-51-54-79(76)93(69)92(67)68/h10-62H,1-9H3/i52D,55D,62D
• InChIKey: WLHKOJCOHSNJIB-YIMGLREYSA-N
• XLogP: 26.87
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1393.68
LogP ≤ 5	26.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-20-(2-pyren-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-20-(2-pyren-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (CID 176828776) is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-20-(2-pyren-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-20-(2-pyren-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-20-(2-pyren-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is [2H]c1c([2H])c(-n2c3ccccc3c3ccccc32)c([2H])c2c1B1c3sc4c(-c5ccccc5-c5ccc6ccc7cccc8ccc5c6c78)cccc4c3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-20-(2-pyren-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The InChIKey is WLHKOJCOHSNJIB-YIMGLREYSA-N. The full InChI is InChI=1S/C102H80BN3S/c1-100(2,3)70-56-82(63-30-14-10-15-31-63)95(83(57-70)64-32-16-11-17-33-64)105-89-62-73(104-87-46-26-24-42-77(87)78-43-25-27-47-88(78)104)52-55-86(89)103-94-90(105)60-72(102(7,8)9)61-91(94)106(96-84(65-34-18-12-19-35-65)58-71(101(4,5)6)59-85(96)66-36-20-13-21-37-66)97-81-45-29-44-80(98(81)107-99(97)103)75-41-23-22-40-74(75)76-53-50-69-49-48-67-38-28-39-68-51-54-79(76)93(69)92(67)68/h10-62H,1-9H3/i52D,55D,62D.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-20-(2-pyren-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-20-(2-pyren-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 1393.68 g/mol, XLogP of 26.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-3,4,6-trideuterio-20-(2-pyren-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 176828776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).