8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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-nonaene

C105H121BN4 — CID 177102822

About 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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-nonaene

8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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-nonaene (PubChem CID 177102822) has the molecular formula C105H121BN4 and a molecular weight of 1458.01 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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-nonaene.

Molecular Properties

• Compound Name: 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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-nonaene
• PubChem CID: 177102822
• Molecular Formula: C105H121BN4
• Molecular Weight: 1458.01 g/mol
• Exact Mass: 1457.02
• IUPAC Name: 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(CC(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(CC(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(CC(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C105H121BN4/c1-97(2,3)62-65-36-44-90-82(48-65)78-32-28-30-34-86(78)107(90)76-40-42-84-92(60-76)109(88-46-38-70(100(10,11)12)58-80(88)68-52-72(102(16,17)18)56-73(53-68)103(19,20)21)94-50-67(64-99(7,8)9)51-95-96(94)106(84)85-43-41-77(108-87-35-31-29-33-79(87)83-49-66(37-45-91(83)108)63-98(4,5)6)61-93(85)110(95)89-47-39-71(101(13,14)15)59-81(89)69-54-74(104(22,23)24)57-75(55-69)105(25,26)27/h28-61H,62-64H2,1-27H3/i28D,29D,30D,31D,32D,33D,34D,35D
• InChIKey: HUCXLYIVFRONIP-TVWZWGCDSA-N
• XLogP: 27.85
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1458.01
LogP ≤ 5	27.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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-nonaene?

The IUPAC name of 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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-nonaene (CID 177102822) is 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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-nonaene.

What is the SMILES notation for 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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-nonaene?

The canonical SMILES for 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(CC(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(CC(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(CC(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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-nonaene?

The InChIKey is HUCXLYIVFRONIP-TVWZWGCDSA-N. The full InChI is InChI=1S/C105H121BN4/c1-97(2,3)62-65-36-44-90-82(48-65)78-32-28-30-34-86(78)107(90)76-40-42-84-92(60-76)109(88-46-38-70(100(10,11)12)58-80(88)68-52-72(102(16,17)18)56-73(53-68)103(19,20)21)94-50-67(64-99(7,8)9)51-95-96(94)106(84)85-43-41-77(108-87-35-31-29-33-79(87)83-49-66(37-45-91(83)108)63-98(4,5)6)61-93(85)110(95)89-47-39-71(101(13,14)15)59-81(89)69-54-74(104(22,23)24)57-75(55-69)105(25,26)27/h28-61H,62-64H2,1-27H3/i28D,29D,30D,31D,32D,33D,34D,35D.

What are the key properties of 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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-nonaene?

8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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-nonaene has a molecular weight of 1458.01 g/mol, XLogP of 27.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-11-(2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(2,2-dimethylpropyl)carbazol-9-yl]-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-nonaene is sourced from PubChem (CID 177102822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).