8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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

C88H80BN3 — CID 167401194

About 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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[2,6-bis(4-tert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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 167401194) has the molecular formula C88H80BN3 and a molecular weight of 1198.49 g/mol. Its IUPAC name is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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[2,6-bis(4-tert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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: 167401194
• Molecular Formula: C88H80BN3
• Molecular Weight: 1198.49 g/mol
• Exact Mass: 1197.69
• IUPAC Name: 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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(c1c(-c3ccc(C(C)(C)C)cc3)cccc1-c1ccc(C(C)(C)C)cc1)c1cccc3c1B2c1ccc(-c2ccccc2)cc1N3c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C88H80BN3/c1-85(2,3)63-44-35-58(36-45-63)68-27-20-28-69(59-37-46-64(47-38-59)86(4,5)6)83(68)91-78-33-22-34-79-82(78)89(74-53-43-62(55-80(74)91)57-23-14-13-15-24-57)75-54-52-67(90-76-31-18-16-25-72(76)73-26-17-19-32-77(73)90)56-81(75)92(79)84-70(60-39-48-65(49-40-60)87(7,8)9)29-21-30-71(84)61-41-50-66(51-42-61)88(10,11)12/h13-56H,1-12H3/i16D,17D,18D,19D,25D,26D,31D,32D
• InChIKey: FHUNQAQEHCEOKU-KOBHWQCLSA-N
• XLogP: 22.39
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1198.49
LogP ≤ 5	22.39
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 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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[2,6-bis(4-tert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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 167401194) is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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[2,6-bis(4-tert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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[2,6-bis(4-tert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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(c1c(-c3ccc(C(C)(C)C)cc3)cccc1-c1ccc(C(C)(C)C)cc1)c1cccc3c1B2c1ccc(-c2ccccc2)cc1N3c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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 FHUNQAQEHCEOKU-KOBHWQCLSA-N. The full InChI is InChI=1S/C88H80BN3/c1-85(2,3)63-44-35-58(36-45-63)68-27-20-28-69(59-37-46-64(47-38-59)86(4,5)6)83(68)91-78-33-22-34-79-82(78)89(74-53-43-62(55-80(74)91)57-23-14-13-15-24-57)75-54-52-67(90-76-31-18-16-25-72(76)73-26-17-19-32-77(73)90)56-81(75)92(79)84-70(60-39-48-65(49-40-60)87(7,8)9)29-21-30-71(84)61-41-50-66(51-42-61)88(10,11)12/h13-56H,1-12H3/i16D,17D,18D,19D,25D,26D,31D,32D.

What are the key properties of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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[2,6-bis(4-tert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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 1198.49 g/mol, XLogP of 22.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-phenyl-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 167401194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).