14-[4-tert-butyl-2-(4,6-ditert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene

C115H118BN5 — CID 171443986

About 14-[4-tert-butyl-2-(4,6-ditert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene

14-[4-tert-butyl-2-(4,6-ditert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171443986) has the molecular formula C115H118BN5 and a molecular weight of 1589.10 g/mol. Its IUPAC name is 14-[4-tert-butyl-2-(4,6-ditert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14-[4-tert-butyl-2-(4,6-ditert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171443986
• Molecular Formula: C115H118BN5
• Molecular Weight: 1589.10 g/mol
• Exact Mass: 1588.00
• IUPAC Name: 14-[4-tert-butyl-2-(4,6-ditert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)n1)c1cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C115H118BN5/c1-108(2,3)76-49-54-98-90(60-76)91-61-77(109(4,5)6)50-55-99(91)118(98)83-51-53-94-101(68-83)121(106-87(71-38-28-25-29-39-71)62-80(112(13,14)15)63-88(106)72-40-30-26-31-41-72)103-70-84(119-96-46-36-34-44-85(96)86-45-35-37-47-97(86)119)69-102-105(103)116(94)93-52-48-74(75-56-78(110(7,8)9)59-79(57-75)111(10,11)12)58-100(93)120(102)107-89(73-42-32-27-33-43-73)64-81(113(16,17)18)65-92(107)95-66-82(114(19,20)21)67-104(117-95)115(22,23)24/h25-70H,1-24H3/i34D,35D,36D,37D,44D,45D,46D,47D
• InChIKey: NMQVSNXEIRSAKJ-GXKIZYLZSA-N
• XLogP: 30.07
• TPSA: 29.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1589.10
LogP ≤ 5	30.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(4,6-ditert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 14-[4-tert-butyl-2-(4,6-ditert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171443986) is 14-[4-tert-butyl-2-(4,6-ditert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 14-[4-tert-butyl-2-(4,6-ditert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 14-[4-tert-butyl-2-(4,6-ditert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)n1)c1cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 14-[4-tert-butyl-2-(4,6-ditert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is NMQVSNXEIRSAKJ-GXKIZYLZSA-N. The full InChI is InChI=1S/C115H118BN5/c1-108(2,3)76-49-54-98-90(60-76)91-61-77(109(4,5)6)50-55-99(91)118(98)83-51-53-94-101(68-83)121(106-87(71-38-28-25-29-39-71)62-80(112(13,14)15)63-88(106)72-40-30-26-31-41-72)103-70-84(119-96-46-36-34-44-85(96)86-45-35-37-47-97(86)119)69-102-105(103)116(94)93-52-48-74(75-56-78(110(7,8)9)59-79(57-75)111(10,11)12)58-100(93)120(102)107-89(73-42-32-27-33-43-73)64-81(113(16,17)18)65-92(107)95-66-82(114(19,20)21)67-104(117-95)115(22,23)24/h25-70H,1-24H3/i34D,35D,36D,37D,44D,45D,46D,47D.

What are the key properties of 14-[4-tert-butyl-2-(4,6-ditert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene?

14-[4-tert-butyl-2-(4,6-ditert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1589.10 g/mol, XLogP of 30.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-tert-butyl-2-(4,6-ditert-butyl-2-pyridinyl)-6-phenylphenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(3,5-ditert-butylphenyl)-11-(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),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171443986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).