14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C118H132BN3 — CID 172503619

About 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 172503619) has the molecular formula C118H132BN3 and a molecular weight of 1625.32 g/mol. Its IUPAC name is 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 172503619
• Molecular Formula: C118H132BN3
• Molecular Weight: 1625.32 g/mol
• Exact Mass: 1624.19
• IUPAC Name: 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2c(-c4ccccc4C(C)(C)C)cc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2C(C)(C)C)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2c(-c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c([2H])c(C(C)(C)C)c([2H])c2-c2c([2H])c(C(C)(C)C)c([2H])c([2H])c2C(C)(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C118H132BN3/c1-109(2,3)78-51-48-74(49-52-78)90-67-83(114(16,17)18)70-94(91-66-79(110(4,5)6)54-57-96(91)117(25,26)27)107(90)122-103-72-85(120-100-46-38-35-43-88(100)89-44-36-39-47-101(89)120)55-59-99(103)119-98-58-50-75(73-40-32-31-33-41-73)62-102(98)121(104-63-77(64-105(122)106(104)119)76-60-81(112(10,11)12)65-82(61-76)113(13,14)15)108-92(86-42-34-37-45-95(86)116(22,23)24)68-84(115(19,20)21)69-93(108)87-56-53-80(111(7,8)9)71-97(87)118(28,29)30/h31-72H,1-30H3/i31D,32D,33D,35D,36D,38D,39D,40D,41D,43D,44D,46D,47D,48D,49D,51D,52D,54D,57D,66D,67D,70D
• InChIKey: LKGHTXBVLOYSDD-IMXIJPGSSA-N
• XLogP: 31.84
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1625.32
LogP ≤ 5	31.84
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 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 172503619) is 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2c(-c4ccccc4C(C)(C)C)cc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2C(C)(C)C)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2c(-c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c([2H])c(C(C)(C)C)c([2H])c2-c2c([2H])c(C(C)(C)C)c([2H])c([2H])c2C(C)(C)C)c([2H])c1[2H].

What is the InChIKey of 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is LKGHTXBVLOYSDD-IMXIJPGSSA-N. The full InChI is InChI=1S/C118H132BN3/c1-109(2,3)78-51-48-74(49-52-78)90-67-83(114(16,17)18)70-94(91-66-79(110(4,5)6)54-57-96(91)117(25,26)27)107(90)122-103-72-85(120-100-46-38-35-43-88(100)89-44-36-39-47-101(89)120)55-59-99(103)119-98-58-50-75(73-40-32-31-33-41-73)62-102(98)121(104-63-77(64-105(122)106(104)119)76-60-81(112(10,11)12)65-82(61-76)113(13,14)15)108-92(86-42-34-37-45-95(86)116(22,23)24)68-84(115(19,20)21)69-93(108)87-56-53-80(111(7,8)9)71-97(87)118(28,29)30/h31-72H,1-30H3/i31D,32D,33D,35D,36D,38D,39D,40D,41D,43D,44D,46D,47D,48D,49D,51D,52D,54D,57D,66D,67D,70D.

What are the key properties of 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1625.32 g/mol, XLogP of 31.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 172503619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).