11-tert-butyl-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5-(3,5-ditert-butylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene

C91H82BN5 — CID 176621074

About 11-tert-butyl-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5-(3,5-ditert-butylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene

11-tert-butyl-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5-(3,5-ditert-butylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene (PubChem CID 176621074) has the molecular formula C91H82BN5 and a molecular weight of 1261.53 g/mol. Its IUPAC name is 11-tert-butyl-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5-(3,5-ditert-butylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5-(3,5-ditert-butylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene
• PubChem CID: 176621074
• Molecular Formula: C91H82BN5
• Molecular Weight: 1261.53 g/mol
• Exact Mass: 1260.70
• IUPAC Name: 11-tert-butyl-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5-(3,5-ditert-butylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2ccc(-c3ccccc3)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C91H82BN5/c1-88(2,3)69-49-68(50-70(54-69)89(4,5)6)67-44-47-76-79(53-67)96(78-48-45-65(59-31-19-13-20-32-59)51-73(78)61-35-23-15-24-36-61)81-57-72(91(10,11)12)58-82-83(81)92(76)77-46-43-66(60-33-21-14-22-34-60)52-80(77)97(82)84-74(62-37-25-16-26-38-62)55-71(90(7,8)9)56-75(84)87-94-85(63-39-27-17-28-40-63)93-86(95-87)64-41-29-18-30-42-64/h13-58H,1-12H3/i14D,21D,22D,33D,34D
• InChIKey: MLBIEKIBOJOZNN-IGVSDPPWSA-N
• XLogP: 22.48
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1261.53
LogP ≤ 5	22.48
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 11-tert-butyl-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5-(3,5-ditert-butylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5-(3,5-ditert-butylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene (CID 176621074) is 11-tert-butyl-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5-(3,5-ditert-butylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5-(3,5-ditert-butylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5-(3,5-ditert-butylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2nc(-c4ccccc4)nc(-c4ccccc4)n2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2ccc(-c3ccccc3)cc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 11-tert-butyl-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5-(3,5-ditert-butylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene?

The InChIKey is MLBIEKIBOJOZNN-IGVSDPPWSA-N. The full InChI is InChI=1S/C91H82BN5/c1-88(2,3)69-49-68(50-70(54-69)89(4,5)6)67-44-47-76-79(53-67)96(78-48-45-65(59-31-19-13-20-32-59)51-73(78)61-35-23-15-24-36-61)81-57-72(91(10,11)12)58-82-83(81)92(76)77-46-43-66(60-33-21-14-22-34-60)52-80(77)97(82)84-74(62-37-25-16-26-38-62)55-71(90(7,8)9)56-75(84)87-94-85(63-39-27-17-28-40-63)93-86(95-87)64-41-29-18-30-42-64/h13-58H,1-12H3/i14D,21D,22D,33D,34D.

What are the key properties of 11-tert-butyl-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5-(3,5-ditert-butylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene?

11-tert-butyl-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5-(3,5-ditert-butylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene has a molecular weight of 1261.53 g/mol, XLogP of 22.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-5-(3,5-ditert-butylphenyl)-8-(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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 176621074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).