4,11-ditert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene

C82H76BN3 — CID 177109527

About 4,11-ditert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene

4,11-ditert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene (PubChem CID 177109527) has the molecular formula C82H76BN3 and a molecular weight of 1122.39 g/mol. Its IUPAC name is 4,11-ditert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,11-ditert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene
• PubChem CID: 177109527
• Molecular Formula: C82H76BN3
• Molecular Weight: 1122.39 g/mol
• Exact Mass: 1121.66
• IUPAC Name: 4,11-ditert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(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(21),10,12,15(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(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C82H76BN3/c1-79(2,3)57-41-44-72-69(49-57)83-68-43-42-61(84-70-39-27-25-37-62(70)63-38-26-28-40-71(63)84)52-73(68)86(78-66(55-33-21-15-22-34-55)47-59(81(7,8)9)48-67(78)56-35-23-16-24-36-56)75-51-60(82(10,11)12)50-74(76(75)83)85(72)77-64(53-29-17-13-18-30-53)45-58(80(4,5)6)46-65(77)54-31-19-14-20-32-54/h13-52H,1-12H3/i25D,26D,27D,28D,37D,38D,39D,40D
• InChIKey: CHSLVQQLCFHMKA-DKWAFLFBSA-N
• XLogP: 20.72
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.39
LogP ≤ 5	20.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,11-ditert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4,11-ditert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene (CID 177109527) is 4,11-ditert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4,11-ditert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4,11-ditert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(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(21),10,12,15(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(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)ccc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 4,11-ditert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene?

The InChIKey is CHSLVQQLCFHMKA-DKWAFLFBSA-N. The full InChI is InChI=1S/C82H76BN3/c1-79(2,3)57-41-44-72-69(49-57)83-68-43-42-61(84-70-39-27-25-37-62(70)63-38-26-28-40-71(63)84)52-73(68)86(78-66(55-33-21-15-22-34-55)47-59(81(7,8)9)48-67(78)56-35-23-16-24-36-56)75-51-60(82(10,11)12)50-74(76(75)83)85(72)77-64(53-29-17-13-18-30-53)45-58(80(4,5)6)46-65(77)54-31-19-14-20-32-54/h13-52H,1-12H3/i25D,26D,27D,28D,37D,38D,39D,40D.

What are the key properties of 4,11-ditert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene?

4,11-ditert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene has a molecular weight of 1122.39 g/mol, XLogP of 20.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-ditert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 177109527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).