11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-6,16-dimethyl-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

C84H63BN4 — CID 176815092

About 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-6,16-dimethyl-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(2,6-diphenylphenyl)-6,16-dimethyl-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 176815092) has the molecular formula C84H63BN4 and a molecular weight of 1155.37 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-6,16-dimethyl-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(2,6-diphenylphenyl)-6,16-dimethyl-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: 176815092
• Molecular Formula: C84H63BN4
• Molecular Weight: 1155.37 g/mol
• Exact Mass: 1154.62
• IUPAC Name: 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-6,16-dimethyl-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(c1C)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)c(C)c1N3c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C84H63BN4/c1-54-71(86-73-44-22-18-36-65(73)66-37-19-23-45-74(66)86)50-48-69-80(54)88(82-61(56-28-10-6-11-29-56)40-26-41-62(82)57-30-12-7-13-31-57)77-52-60(84(3,4)5)53-78-79(77)85(69)70-49-51-72(87-75-46-24-20-38-67(75)68-39-21-25-47-76(68)87)55(2)81(70)89(78)83-63(58-32-14-8-15-33-58)42-27-43-64(83)59-34-16-9-17-35-59/h6-53H,1-5H3/i18D,19D,20D,21D,22D,23D,24D,25D,36D,37D,38D,39D,44D,45D,46D,47D
• InChIKey: KVMVVQGWHQQBGE-TWRIZGBMSA-N
• XLogP: 20.55
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.37
LogP ≤ 5	20.55
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(2,6-diphenylphenyl)-6,16-dimethyl-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(2,6-diphenylphenyl)-6,16-dimethyl-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 176815092) is 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-6,16-dimethyl-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(2,6-diphenylphenyl)-6,16-dimethyl-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(2,6-diphenylphenyl)-6,16-dimethyl-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(c1C)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)c(C)c1N3c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-6,16-dimethyl-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 KVMVVQGWHQQBGE-TWRIZGBMSA-N. The full InChI is InChI=1S/C84H63BN4/c1-54-71(86-73-44-22-18-36-65(73)66-37-19-23-45-74(66)86)50-48-69-80(54)88(82-61(56-28-10-6-11-29-56)40-26-41-62(82)57-30-12-7-13-31-57)77-52-60(84(3,4)5)53-78-79(77)85(69)70-49-51-72(87-75-46-24-20-38-67(75)68-39-21-25-47-76(68)87)55(2)81(70)89(78)83-63(58-32-14-8-15-33-58)42-27-43-64(83)59-34-16-9-17-35-59/h6-53H,1-5H3/i18D,19D,20D,21D,22D,23D,24D,25D,36D,37D,38D,39D,44D,45D,46D,47D.

What are the key properties of 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-6,16-dimethyl-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(2,6-diphenylphenyl)-6,16-dimethyl-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 1155.37 g/mol, XLogP of 20.55, 8 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(2,6-diphenylphenyl)-6,16-dimethyl-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 176815092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).