13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,23,31,32-heptadeuterio-16-(2,4-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-24,30-diphenyl-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34,36-dioxa-10,16,20-triaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11,13,15(37),17,19(35),21(26),22,24,28(33),29,31-pentadecaene

C110H81B2N3O2 — CID 176825248

About 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,23,31,32-heptadeuterio-16-(2,4-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-24,30-diphenyl-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34,36-dioxa-10,16,20-triaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11,13,15(37),17,19(35),21(26),22,24,28(33),29,31-pentadecaene

13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,23,31,32-heptadeuterio-16-(2,4-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-24,30-diphenyl-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34,36-dioxa-10,16,20-triaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11,13,15(37),17,19(35),21(26),22,24,28(33),29,31-pentadecaene (PubChem CID 176825248) has the molecular formula C110H81B2N3O2 and a molecular weight of 1513.59 g/mol. Its IUPAC name is 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,23,31,32-heptadeuterio-16-(2,4-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-24,30-diphenyl-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34,36-dioxa-10,16,20-triaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11,13,15(37),17,19(35),21(26),22,24,28(33),29,31-pentadecaene.

Molecular Properties

• Compound Name: 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,23,31,32-heptadeuterio-16-(2,4-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-24,30-diphenyl-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34,36-dioxa-10,16,20-triaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11,13,15(37),17,19(35),21(26),22,24,28(33),29,31-pentadecaene
• PubChem CID: 176825248
• Molecular Formula: C110H81B2N3O2
• Molecular Weight: 1513.59 g/mol
• Exact Mass: 1512.75
• IUPAC Name: 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,23,31,32-heptadeuterio-16-(2,4-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-24,30-diphenyl-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34,36-dioxa-10,16,20-triaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11,13,15(37),17,19(35),21(26),22,24,28(33),29,31-pentadecaene
• SMILES: [2H]c1cc2c3c(c1-c1ccccc1)Oc1c4c(c([2H])c([2H])c1-c1ccccc1)Oc1c5c(c([2H])c(c1B34)N2c1c(-c2ccccc2)c([2H])c([2H])c([2H])c1-c1ccccc1)N(c1ccc(-c2ccccc2)cc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B5c1c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C110H81B2N3O2/c1-109(2,3)81-65-88(77-49-30-14-31-50-77)105(89(66-81)78-51-32-15-33-52-78)115-93-64-80(71-37-18-8-19-38-71)55-59-90(93)111-99-94(67-82(68-95(99)115)110(4,5)6)113(91-60-56-79(70-35-16-7-17-36-70)63-87(91)76-47-28-13-29-48-76)96-69-97-102-108(101(96)111)116-98-62-58-86(75-45-26-12-27-46-75)107-103(98)112(102)100-92(61-57-85(106(100)117-107)74-43-24-11-25-44-74)114(97)104-83(72-39-20-9-21-40-72)53-34-54-84(104)73-41-22-10-23-42-73/h7-69H,1-6H3/i8D,18D,19D,34D,37D,38D,53D,54D,55D,57D,58D,59D,62D,64D,69D
• InChIKey: LOQNROKNUFNIGG-JORCCAKTSA-N
• XLogP: 25.88
• TPSA: 28.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1513.59
LogP ≤ 5	25.88
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 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,23,31,32-heptadeuterio-16-(2,4-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-24,30-diphenyl-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34,36-dioxa-10,16,20-triaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11,13,15(37),17,19(35),21(26),22,24,28(33),29,31-pentadecaene?

The IUPAC name of 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,23,31,32-heptadeuterio-16-(2,4-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-24,30-diphenyl-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34,36-dioxa-10,16,20-triaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11,13,15(37),17,19(35),21(26),22,24,28(33),29,31-pentadecaene (CID 176825248) is 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,23,31,32-heptadeuterio-16-(2,4-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-24,30-diphenyl-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34,36-dioxa-10,16,20-triaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11,13,15(37),17,19(35),21(26),22,24,28(33),29,31-pentadecaene.

What is the SMILES notation for 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,23,31,32-heptadeuterio-16-(2,4-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-24,30-diphenyl-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34,36-dioxa-10,16,20-triaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11,13,15(37),17,19(35),21(26),22,24,28(33),29,31-pentadecaene?

The canonical SMILES for 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,23,31,32-heptadeuterio-16-(2,4-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-24,30-diphenyl-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34,36-dioxa-10,16,20-triaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11,13,15(37),17,19(35),21(26),22,24,28(33),29,31-pentadecaene is [2H]c1cc2c3c(c1-c1ccccc1)Oc1c4c(c([2H])c([2H])c1-c1ccccc1)Oc1c5c(c([2H])c(c1B34)N2c1c(-c2ccccc2)c([2H])c([2H])c([2H])c1-c1ccccc1)N(c1ccc(-c2ccccc2)cc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B5c1c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,23,31,32-heptadeuterio-16-(2,4-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-24,30-diphenyl-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34,36-dioxa-10,16,20-triaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11,13,15(37),17,19(35),21(26),22,24,28(33),29,31-pentadecaene?

The InChIKey is LOQNROKNUFNIGG-JORCCAKTSA-N. The full InChI is InChI=1S/C110H81B2N3O2/c1-109(2,3)81-65-88(77-49-30-14-31-50-77)105(89(66-81)78-51-32-15-33-52-78)115-93-64-80(71-37-18-8-19-38-71)55-59-90(93)111-99-94(67-82(68-95(99)115)110(4,5)6)113(91-60-56-79(70-35-16-7-17-36-70)63-87(91)76-47-28-13-29-48-76)96-69-97-102-108(101(96)111)116-98-62-58-86(75-45-26-12-27-46-75)107-103(98)112(102)100-92(61-57-85(106(100)117-107)74-43-24-11-25-44-74)114(97)104-83(72-39-20-9-21-40-72)53-34-54-84(104)73-41-22-10-23-42-73/h7-69H,1-6H3/i8D,18D,19D,34D,37D,38D,53D,54D,55D,57D,58D,59D,62D,64D,69D.

What are the key properties of 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,23,31,32-heptadeuterio-16-(2,4-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-24,30-diphenyl-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34,36-dioxa-10,16,20-triaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11,13,15(37),17,19(35),21(26),22,24,28(33),29,31-pentadecaene?

13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,23,31,32-heptadeuterio-16-(2,4-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-24,30-diphenyl-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34,36-dioxa-10,16,20-triaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11,13,15(37),17,19(35),21(26),22,24,28(33),29,31-pentadecaene has a molecular weight of 1513.59 g/mol, XLogP of 25.88, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-5,6,8,18,23,31,32-heptadeuterio-16-(2,4-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-24,30-diphenyl-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34,36-dioxa-10,16,20-triaza-3,27-diboradecacyclo[17.15.1.13,11.125,29.02,17.04,9.021,26.027,35.028,33.015,37]heptatriaconta-1,4(9),5,7,11,13,15(37),17,19(35),21(26),22,24,28(33),29,31-pentadecaene is sourced from PubChem (CID 176825248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).