11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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

C92H79BN4 — CID 177103400

About 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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

11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 177103400) has the molecular formula C92H79BN4 and a molecular weight of 1267.58 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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: 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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: 177103400
• Molecular Formula: C92H79BN4
• Molecular Weight: 1267.58 g/mol
• Exact Mass: 1266.74
• IUPAC Name: 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1cc(-c3ccccc3)c(CC(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cc(-c2ccccc2)c(CC(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C92H79BN4/c1-90(2,3)58-64-50-75(62-34-18-12-19-35-62)83(56-73(64)60-30-14-10-15-31-60)96-85-54-67(94-79-42-26-22-38-69(79)70-39-23-27-43-80(70)94)46-48-77(85)93-78-49-47-68(95-81-44-28-24-40-71(81)72-41-25-29-45-82(72)95)55-86(78)97(88-53-66(92(7,8)9)52-87(96)89(88)93)84-57-74(61-32-16-11-17-33-61)65(59-91(4,5)6)51-76(84)63-36-20-13-21-37-63/h10-57H,58-59H2,1-9H3/i22D,23D,24D,25D,26D,27D,28D,29D,38D,39D,40D,41D,42D,43D,44D,45D
• InChIKey: YATLEIYQEAATTJ-ASMFFKHSSA-N
• XLogP: 23.11
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1267.58
LogP ≤ 5	23.11
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 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 177103400) is 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1cc(-c3ccccc3)c(CC(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cc(-c2ccccc2)c(CC(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 YATLEIYQEAATTJ-ASMFFKHSSA-N. The full InChI is InChI=1S/C92H79BN4/c1-90(2,3)58-64-50-75(62-34-18-12-19-35-62)83(56-73(64)60-30-14-10-15-31-60)96-85-54-67(94-79-42-26-22-38-69(79)70-39-23-27-43-80(70)94)46-48-77(85)93-78-49-47-68(95-81-44-28-24-40-71(81)72-41-25-29-45-82(72)95)55-86(78)97(88-53-66(92(7,8)9)52-87(96)89(88)93)84-57-74(61-32-16-11-17-33-61)65(59-91(4,5)6)51-76(84)63-36-20-13-21-37-63/h10-57H,58-59H2,1-9H3/i22D,23D,24D,25D,26D,27D,28D,29D,38D,39D,40D,41D,42D,43D,44D,45D.

What are the key properties of 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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?

11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 1267.58 g/mol, XLogP of 23.11, 10 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-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 177103400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).