11-tert-butyl-5-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-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

C88H96BN3 — CID 167401222

About 11-tert-butyl-5-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-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

11-tert-butyl-5-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-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 167401222) has the molecular formula C88H96BN3 and a molecular weight of 1214.62 g/mol. Its IUPAC name is 11-tert-butyl-5-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-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: 11-tert-butyl-5-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-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: 167401222
• Molecular Formula: C88H96BN3
• Molecular Weight: 1214.62 g/mol
• Exact Mass: 1213.82
• IUPAC Name: 11-tert-butyl-5-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-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(c1ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C88H96BN3/c1-82(2,3)61-42-58(43-62(49-61)83(4,5)6)55-30-35-68(36-31-55)90-77-48-57(60-46-65(86(13,14)15)51-66(47-60)87(16,17)18)34-40-73(77)89-74-41-39-70(92-75-28-24-22-26-71(75)72-27-23-25-29-76(72)92)54-78(74)91(80-53-67(88(19,20)21)52-79(90)81(80)89)69-37-32-56(33-38-69)59-44-63(84(7,8)9)50-64(45-59)85(10,11)12/h22-54H,1-21H3/i22D,23D,24D,25D,26D,27D,28D,29D
• InChIKey: MUCPPAJMAKAKEI-QBZZTLOZSA-N
• XLogP: 22.95
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.62
LogP ≤ 5	22.95
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 11-tert-butyl-5-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-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 11-tert-butyl-5-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-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 167401222) is 11-tert-butyl-5-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-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 11-tert-butyl-5-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-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 11-tert-butyl-5-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-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(c1ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1.

What is the InChIKey of 11-tert-butyl-5-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-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 MUCPPAJMAKAKEI-QBZZTLOZSA-N. The full InChI is InChI=1S/C88H96BN3/c1-82(2,3)61-42-58(43-62(49-61)83(4,5)6)55-30-35-68(36-31-55)90-77-48-57(60-46-65(86(13,14)15)51-66(47-60)87(16,17)18)34-40-73(77)89-74-41-39-70(92-75-28-24-22-26-71(75)72-27-23-25-29-76(72)92)54-78(74)91(80-53-67(88(19,20)21)52-79(90)81(80)89)69-37-32-56(33-38-69)59-44-63(84(7,8)9)50-64(45-59)85(10,11)12/h22-54H,1-21H3/i22D,23D,24D,25D,26D,27D,28D,29D.

What are the key properties of 11-tert-butyl-5-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-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?

11-tert-butyl-5-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-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 1214.62 g/mol, XLogP of 22.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-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 167401222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).