14-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-17-(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

C91H81BN6 — CID 176621173

About 14-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-17-(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-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-17-(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 176621173) has the molecular formula C91H81BN6 and a molecular weight of 1287.61 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]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-17-(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-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-17-(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: 176621173
• Molecular Formula: C91H81BN6
• Molecular Weight: 1287.61 g/mol
• Exact Mass: 1286.77
• IUPAC Name: 14-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-17-(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])c(-c2nc(-c3cc(C(C)(C)C)ccc3N3c4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)ccc4B4c5ccc(-c6cccc(C(C)(C)C)c6)cc5N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5ccccc5)c5cc(C(C)(C)C)cc3c54)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C91H81BN6/c1-88(2,3)64-39-29-38-62(50-64)63-44-47-74-79(51-63)98(84-71(58-30-17-13-18-31-58)53-66(90(7,8)9)54-72(84)59-32-19-14-20-33-59)82-56-67(91(10,11)12)55-81-83(82)92(74)75-48-46-68(96-76-42-27-25-40-69(76)70-41-26-28-43-77(70)96)57-80(75)97(81)78-49-45-65(89(4,5)6)52-73(78)87-94-85(60-34-21-15-22-35-60)93-86(95-87)61-36-23-16-24-37-61/h13-57H,1-12H3/i15D,16D,21D,22D,23D,24D,25D,26D,27D,28D,34D,35D,36D,37D,40D,41D,42D,43D
• InChIKey: VXOBHUYUAKUWJF-HVZLKFCDSA-N
• XLogP: 22.24
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.61
LogP ≤ 5	22.24
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-butylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-17-(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-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-17-(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 176621173) is 14-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-17-(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-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-17-(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-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-17-(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])c(-c2nc(-c3cc(C(C)(C)C)ccc3N3c4cc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)ccc4B4c5ccc(-c6cccc(C(C)(C)C)c6)cc5N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5ccccc5)c5cc(C(C)(C)C)cc3c54)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])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]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-17-(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 VXOBHUYUAKUWJF-HVZLKFCDSA-N. The full InChI is InChI=1S/C91H81BN6/c1-88(2,3)64-39-29-38-62(50-64)63-44-47-74-79(51-63)98(84-71(58-30-17-13-18-31-58)53-66(90(7,8)9)54-72(84)59-32-19-14-20-33-59)82-56-67(91(10,11)12)55-81-83(82)92(74)75-48-46-68(96-76-42-27-25-40-69(76)70-41-26-28-43-77(70)96)57-80(75)97(81)78-49-45-65(89(4,5)6)52-73(78)87-94-85(60-34-21-15-22-35-60)93-86(95-87)61-36-23-16-24-37-61/h13-57H,1-12H3/i15D,16D,21D,22D,23D,24D,25D,26D,27D,28D,34D,35D,36D,37D,40D,41D,42D,43D.

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]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-17-(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-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-tert-butylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-17-(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 1287.61 g/mol, XLogP of 22.24, 9 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-butylphenyl]-11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3-tert-butylphenyl)-17-(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 176621173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).