14-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,11-bis(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

C98H73BN10 — CID 176620969

About 14-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,11-bis(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-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,11-bis(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 176620969) has the molecular formula C98H73BN10 and a molecular weight of 1432.73 g/mol. Its IUPAC name is 14-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,11-bis(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-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,11-bis(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: 176620969
• Molecular Formula: C98H73BN10
• Molecular Weight: 1432.73 g/mol
• Exact Mass: 1431.81
• IUPAC Name: 14-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,11-bis(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(c2ccc(C(C)(C)C)cc2-c2nc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])nc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])n2)c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2ccc(C(C)(C)C)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c([2H])c1[2H]
• InChI: InChI=1S/C98H73BN10/c1-97(2,3)68-49-54-84(76(57-68)95-102-91(63-32-14-8-15-33-63)100-92(103-95)64-34-16-9-17-35-64)108-86-56-67(62-30-12-7-13-31-62)48-52-78(86)99-79-53-51-70(106-80-44-26-22-40-72(80)73-41-23-27-45-81(73)106)59-87(79)109(89-61-71(60-88(108)90(89)99)107-82-46-28-24-42-74(82)75-43-25-29-47-83(75)107)85-55-50-69(98(4,5)6)58-77(85)96-104-93(65-36-18-10-19-37-65)101-94(105-96)66-38-20-11-21-39-66/h7-61H,1-6H3/i7D,8D,9D,12D,13D,14D,15D,16D,17D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,40D,41D,42D,43D,44D,45D,46D,47D
• InChIKey: CYCBSSZWLDHVDZ-MTOJOKMYSA-N
• XLogP: 22.60
• TPSA: 93.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1432.73
LogP ≤ 5	22.60
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-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,11-bis(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-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,11-bis(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 176620969) is 14-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,11-bis(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-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,11-bis(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-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,11-bis(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(c2ccc(C(C)(C)C)cc2-c2nc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])nc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])n2)c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2ccc(C(C)(C)C)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c([2H])c1[2H].

What is the InChIKey of 14-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,11-bis(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 CYCBSSZWLDHVDZ-MTOJOKMYSA-N. The full InChI is InChI=1S/C98H73BN10/c1-97(2,3)68-49-54-84(76(57-68)95-102-91(63-32-14-8-15-33-63)100-92(103-95)64-34-16-9-17-35-64)108-86-56-67(62-30-12-7-13-31-62)48-52-78(86)99-79-53-51-70(106-80-44-26-22-40-72(80)73-41-23-27-45-81(73)106)59-87(79)109(89-61-71(60-88(108)90(89)99)107-82-46-28-24-42-74(82)75-43-25-29-47-83(75)107)85-55-50-69(98(4,5)6)58-77(85)96-104-93(65-36-18-10-19-37-65)101-94(105-96)66-38-20-11-21-39-66/h7-61H,1-6H3/i7D,8D,9D,12D,13D,14D,15D,16D,17D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,40D,41D,42D,43D,44D,45D,46D,47D.

What are the key properties of 14-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,11-bis(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-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,11-bis(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 1432.73 g/mol, XLogP of 22.60, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,11-bis(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 176620969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).