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

C93H77BN6 — CID 176621155

About 14-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-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-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-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 176621155) has the molecular formula C93H77BN6 and a molecular weight of 1312.63 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-butyl-6-phenylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-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-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-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: 176621155
• Molecular Formula: C93H77BN6
• Molecular Weight: 1312.63 g/mol
• Exact Mass: 1311.77
• IUPAC Name: 14-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-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(-c4ccccc4)cc(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(C(C)(C)C)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C93H77BN6/c1-91(2,3)67-53-73(61-34-18-11-19-35-61)86(74(54-67)62-36-20-12-21-37-62)100-82-59-70(98-79-46-30-28-44-71(79)72-45-29-31-47-80(72)98)49-51-78(82)94-77-50-48-66(60-32-16-10-17-33-60)52-81(77)99(83-57-69(93(7,8)9)58-84(100)85(83)94)87-75(63-38-22-13-23-39-63)55-68(92(4,5)6)56-76(87)90-96-88(64-40-24-14-25-41-64)95-89(97-90)65-42-26-15-27-43-65/h10-59H,1-9H3/i10D,14D,15D,16D,17D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,40D,41D,42D,43D,44D,45D,46D,47D
• InChIKey: FXAVBZJOOOLYSV-KYDNLMKPSA-N
• XLogP: 22.61
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1312.63
LogP ≤ 5	22.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-butyl-6-phenylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-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-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-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 176621155) is 14-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-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-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-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-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-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(-c4ccccc4)cc(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(C(C)(C)C)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)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-butyl-6-phenylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-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 FXAVBZJOOOLYSV-KYDNLMKPSA-N. The full InChI is InChI=1S/C93H77BN6/c1-91(2,3)67-53-73(61-34-18-11-19-35-61)86(74(54-67)62-36-20-12-21-37-62)100-82-59-70(98-79-46-30-28-44-71(79)72-45-29-31-47-80(72)98)49-51-78(82)94-77-50-48-66(60-32-16-10-17-33-60)52-81(77)99(83-57-69(93(7,8)9)58-84(100)85(83)94)87-75(63-38-22-13-23-39-63)55-68(92(4,5)6)56-76(87)90-96-88(64-40-24-14-25-41-64)95-89(97-90)65-42-26-15-27-43-65/h10-59H,1-9H3/i10D,14D,15D,16D,17D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,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-butyl-6-phenylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-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-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butyl-6-phenylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-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 1312.63 g/mol, XLogP of 22.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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-butyl-6-phenylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-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 176621155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).