14-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(trideuteriomethyl)-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

C109H87BN10 — CID 176620927

About 14-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(trideuteriomethyl)-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-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(trideuteriomethyl)-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 176620927) has the molecular formula C109H87BN10 and a molecular weight of 1558.84 g/mol. Its IUPAC name is 14-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(trideuteriomethyl)-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-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(trideuteriomethyl)-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: 176620927
• Molecular Formula: C109H87BN10
• Molecular Weight: 1558.84 g/mol
• Exact Mass: 1557.79
• IUPAC Name: 14-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(trideuteriomethyl)-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(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cccc1-c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1cc(C([2H])([2H])[2H])cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C109H87BN10/c1-68-60-96-98-97(61-68)120(100-84(69-34-17-11-18-35-69)64-77(109(8,9)10)65-85(100)70-36-19-12-20-37-70)95-67-79(118-92-58-52-75(107(2,3)4)62-86(92)87-63-76(108(5,6)7)53-59-93(87)118)55-57-89(95)110(98)88-56-54-78(117-90-50-31-29-46-80(90)81-47-30-32-51-91(81)117)66-94(88)119(96)99-82(105-113-101(71-38-21-13-22-39-71)111-102(114-105)72-40-23-14-24-41-72)48-33-49-83(99)106-115-103(73-42-25-15-26-43-73)112-104(116-106)74-44-27-16-28-45-74/h11-67H,1-10H3/i1D3,29D,30D,31D,32D,46D,47D,50D,51D
• InChIKey: GXELYWYMBQQMAR-UOLXXZDNSA-N
• XLogP: 25.87
• TPSA: 93.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1558.84
LogP ≤ 5	25.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(trideuteriomethyl)-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-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(trideuteriomethyl)-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 176620927) is 14-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(trideuteriomethyl)-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-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(trideuteriomethyl)-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-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(trideuteriomethyl)-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(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cccc1-c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1cc(C([2H])([2H])[2H])cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 14-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(trideuteriomethyl)-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 GXELYWYMBQQMAR-UOLXXZDNSA-N. The full InChI is InChI=1S/C109H87BN10/c1-68-60-96-98-97(61-68)120(100-84(69-34-17-11-18-35-69)64-77(109(8,9)10)65-85(100)70-36-19-12-20-37-70)95-67-79(118-92-58-52-75(107(2,3)4)62-86(92)87-63-76(108(5,6)7)53-59-93(87)118)55-57-89(95)110(98)88-56-54-78(117-90-50-31-29-46-80(90)81-47-30-32-51-91(81)117)66-94(88)119(96)99-82(105-113-101(71-38-21-13-22-39-71)111-102(114-105)72-40-23-14-24-41-72)48-33-49-83(99)106-115-103(73-42-25-15-26-43-73)112-104(116-106)74-44-27-16-28-45-74/h11-67H,1-10H3/i1D3,29D,30D,31D,32D,46D,47D,50D,51D.

What are the key properties of 14-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(trideuteriomethyl)-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-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(trideuteriomethyl)-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 1558.84 g/mol, XLogP of 25.87, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(trideuteriomethyl)-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 176620927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).