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

C101H94BN5 — CID 176621132

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

8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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 176621132) has the molecular formula C101H94BN5 and a molecular weight of 1393.74 g/mol. Its IUPAC name is 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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: 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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: 176621132
• Molecular Formula: C101H94BN5
• Molecular Weight: 1393.74 g/mol
• Exact Mass: 1392.79
• IUPAC Name: 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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(-c4ccccc4)cc2-c2ccccc2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c([2H])c1[2H]
• InChI: InChI=1S/C101H94BN5/c1-97(2,3)77-52-74(53-78(61-77)98(4,5)6)73-47-50-86-89(58-73)107(93-83(68-40-28-19-29-41-68)63-81(101(13,14)15)64-84(93)96-104-94(69-42-30-20-31-43-69)103-95(105-96)70-44-32-21-33-45-70)91-60-76(75-54-79(99(7,8)9)62-80(55-75)100(10,11)12)59-90-92(91)102(86)85-49-46-72(66-36-24-17-25-37-66)57-88(85)106(90)87-51-48-71(65-34-22-16-23-35-65)56-82(87)67-38-26-18-27-39-67/h16-64H,1-15H3/i17D,24D,25D,36D,37D
• InChIKey: IIYXTDNARAPLJJ-XPGPYHCMSA-N
• XLogP: 25.44
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1393.74
LogP ≤ 5	25.44
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 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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 176621132) is 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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(-c4ccccc4)cc2-c2ccccc2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c([2H])c1[2H].

What is the InChIKey of 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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 IIYXTDNARAPLJJ-XPGPYHCMSA-N. The full InChI is InChI=1S/C101H94BN5/c1-97(2,3)77-52-74(53-78(61-77)98(4,5)6)73-47-50-86-89(58-73)107(93-83(68-40-28-19-29-41-68)63-81(101(13,14)15)64-84(93)96-104-94(69-42-30-20-31-43-69)103-95(105-96)70-44-32-21-33-45-70)91-60-76(75-54-79(99(7,8)9)62-80(55-75)100(10,11)12)59-90-92(91)102(86)85-49-46-72(66-36-24-17-25-37-66)57-88(85)106(90)87-51-48-71(65-34-22-16-23-35-65)56-82(87)67-38-26-18-27-39-67/h16-64H,1-15H3/i17D,24D,25D,36D,37D.

What are the key properties of 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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?

8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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 1393.74 g/mol, XLogP of 25.44, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5,11-bis(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-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 176621132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).