14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-8-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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

C116H119BN4 — CID 172503768

About 14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-8-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-8-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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 172503768) has the molecular formula C116H119BN4 and a molecular weight of 1593.15 g/mol. Its IUPAC name is 14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-8-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-8-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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: 172503768
• Molecular Formula: C116H119BN4
• Molecular Weight: 1593.15 g/mol
• Exact Mass: 1592.03
• IUPAC Name: 14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-8-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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(-c4ccc(C(C)(C)C)cc4)cccc2-c2c(C(C)(C)C)cccc2C(C)(C)C)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2c(-c3ccc(C(C)(C)C)cc3)cccc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c([2H])c1[2H]
• InChI: InChI=1S/C116H119BN4/c1-109(2,3)77-52-47-73(48-53-77)85-39-32-41-87(76-63-81(113(13,14)15)66-82(64-76)114(16,17)18)107(85)121-102-69-83(118-97-45-30-28-37-88(97)89-38-29-31-46-98(89)118)58-60-96(102)117-95-59-51-75(72-35-26-25-27-36-72)65-101(95)120(103-70-84(71-104(121)106(103)117)119-99-61-56-79(111(7,8)9)67-91(99)92-68-80(112(10,11)12)57-62-100(92)119)108-86(74-49-54-78(55-50-74)110(4,5)6)40-33-42-90(108)105-93(115(19,20)21)43-34-44-94(105)116(22,23)24/h25-71H,1-24H3/i25D,26D,27D,28D,29D,30D,31D,35D,36D,37D,38D,45D,46D
• InChIKey: SMOUGVKTGOKVLN-NCJZVIHTSA-N
• XLogP: 30.68
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1593.15
LogP ≤ 5	30.68
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 14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-8-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-8-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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 172503768) is 14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-8-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-8-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-8-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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(-c4ccc(C(C)(C)C)cc4)cccc2-c2c(C(C)(C)C)cccc2C(C)(C)C)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2c(-c3ccc(C(C)(C)C)cc3)cccc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c([2H])c1[2H].

What is the InChIKey of 14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-8-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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 SMOUGVKTGOKVLN-NCJZVIHTSA-N. The full InChI is InChI=1S/C116H119BN4/c1-109(2,3)77-52-47-73(48-53-77)85-39-32-41-87(76-63-81(113(13,14)15)66-82(64-76)114(16,17)18)107(85)121-102-69-83(118-97-45-30-28-37-88(97)89-38-29-31-46-98(89)118)58-60-96(102)117-95-59-51-75(72-35-26-25-27-36-72)65-101(95)120(103-70-84(71-104(121)106(103)117)119-99-61-56-79(111(7,8)9)67-91(99)92-68-80(112(10,11)12)57-62-100(92)119)108-86(74-49-54-78(55-50-74)110(4,5)6)40-33-42-90(108)105-93(115(19,20)21)43-34-44-94(105)116(22,23)24/h25-71H,1-24H3/i25D,26D,27D,28D,29D,30D,31D,35D,36D,37D,38D,45D,46D.

What are the key properties of 14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-8-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-8-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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 1593.15 g/mol, XLogP of 30.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-8-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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 172503768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).