8,14-bis[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,4,5-trideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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

C96H96BN3 — CID 172503789

About 8,14-bis[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,4,5-trideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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

8,14-bis[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,4,5-trideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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 172503789) has the molecular formula C96H96BN3 and a molecular weight of 1335.86 g/mol. Its IUPAC name is 8,14-bis[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,4,5-trideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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: 8,14-bis[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,4,5-trideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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: 172503789
• Molecular Formula: C96H96BN3
• Molecular Weight: 1335.86 g/mol
• Exact Mass: 1334.98
• IUPAC Name: 8,14-bis[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,4,5-trideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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])c(-c2ccc3c(c2)B2c4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)cc4N(c4c(-c5c([2H])c([2H])c(C(C)(C)C)c([2H])c5[2H])c([2H])c([2H])c([2H])c4-c4c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c4[2H])c4cccc(c42)N3c2c(-c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c([2H])c([2H])c([2H])c2-c2c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C96H96BN3/c1-91(2,3)67-46-41-62(42-47-67)74-33-26-35-76(65-53-69(93(7,8)9)58-70(54-65)94(10,11)12)89(74)99-84-52-45-64(61-29-20-19-21-30-61)57-81(84)97-80-51-50-73(98-82-37-24-22-31-78(82)79-32-23-25-38-83(79)98)60-87(80)100(86-40-28-39-85(99)88(86)97)90-75(63-43-48-68(49-44-63)92(4,5)6)34-27-36-77(90)66-55-71(95(13,14)15)59-72(56-66)96(16,17)18/h19-60H,1-18H3/i19D,20D,21D,22D,23D,24D,25D,26D,27D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,41D,42D,43D,44D,46D,47D,48D,49D,53D,54D,55D,56D,58D,59D
• InChIKey: OLIWJLILLGAYCK-BIIPHPQBSA-N
• XLogP: 24.99
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1335.86
LogP ≤ 5	24.99
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-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,4,5-trideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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 8,14-bis[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,4,5-trideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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 172503789) is 8,14-bis[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,4,5-trideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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 8,14-bis[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,4,5-trideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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 8,14-bis[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,4,5-trideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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])c(-c2ccc3c(c2)B2c4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)cc4N(c4c(-c5c([2H])c([2H])c(C(C)(C)C)c([2H])c5[2H])c([2H])c([2H])c([2H])c4-c4c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c4[2H])c4cccc(c42)N3c2c(-c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c([2H])c([2H])c([2H])c2-c2c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c2[2H])c([2H])c1[2H].

What is the InChIKey of 8,14-bis[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,4,5-trideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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 OLIWJLILLGAYCK-BIIPHPQBSA-N. The full InChI is InChI=1S/C96H96BN3/c1-91(2,3)67-46-41-62(42-47-67)74-33-26-35-76(65-53-69(93(7,8)9)58-70(54-65)94(10,11)12)89(74)99-84-52-45-64(61-29-20-19-21-30-61)57-81(84)97-80-51-50-73(98-82-37-24-22-31-78(82)79-32-23-25-38-83(79)98)60-87(80)100(86-40-28-39-85(99)88(86)97)90-75(63-43-48-68(49-44-63)92(4,5)6)34-27-36-77(90)66-55-71(95(13,14)15)59-72(56-66)96(16,17)18/h19-60H,1-18H3/i19D,20D,21D,22D,23D,24D,25D,26D,27D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,41D,42D,43D,44D,46D,47D,48D,49D,53D,54D,55D,56D,58D,59D.

What are the key properties of 8,14-bis[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,4,5-trideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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?

8,14-bis[2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,4,5-trideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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 1335.86 g/mol, XLogP of 24.99, 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-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,4,5-trideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-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 172503789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).