13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,6,8,18,23,24,30,31,32-nonadeuterio-36-(2,6-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34-oxa-10,16,20,36-tetraza-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),21,23,25,28,30,32-pentadecaene

C114H90B2N4O — CID 176825290

About 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,6,8,18,23,24,30,31,32-nonadeuterio-36-(2,6-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34-oxa-10,16,20,36-tetraza-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),21,23,25,28,30,32-pentadecaene

13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,6,8,18,23,24,30,31,32-nonadeuterio-36-(2,6-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34-oxa-10,16,20,36-tetraza-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),21,23,25,28,30,32-pentadecaene (PubChem CID 176825290) has the molecular formula C114H90B2N4O and a molecular weight of 1570.73 g/mol. Its IUPAC name is 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,6,8,18,23,24,30,31,32-nonadeuterio-36-(2,6-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34-oxa-10,16,20,36-tetraza-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),21,23,25,28,30,32-pentadecaene.

Molecular Properties

• Compound Name: 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,6,8,18,23,24,30,31,32-nonadeuterio-36-(2,6-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34-oxa-10,16,20,36-tetraza-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),21,23,25,28,30,32-pentadecaene
• PubChem CID: 176825290
• Molecular Formula: C114H90B2N4O
• Molecular Weight: 1570.73 g/mol
• Exact Mass: 1569.84
• IUPAC Name: 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,6,8,18,23,24,30,31,32-nonadeuterio-36-(2,6-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34-oxa-10,16,20,36-tetraza-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),21,23,25,28,30,32-pentadecaene
• SMILES: [2H]c1cc2c3c(c1[2H])N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1c([2H])c([2H])c([2H])c4c1B3c1c(c3c(c([2H])c1N2c1c(-c2ccccc2)c([2H])c([2H])c([2H])c1-c1ccccc1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B3c1c([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)O4
• InChI: InChI=1S/C114H90B2N4O/c1-112(2,3)82-63-65-93(89(67-82)78-48-28-15-29-49-78)117-98-70-84(114(7,8)9)71-99-104(98)115(92-64-62-81(73-38-18-10-19-39-73)66-97(92)120(99)110-90(79-50-30-16-31-51-79)68-83(113(4,5)6)69-91(110)80-52-32-17-33-53-80)106-100(117)72-101-107-111(106)121-102-61-37-60-96-105(102)116(107)103-94(118(96)108-85(74-40-20-11-21-41-74)54-34-55-86(108)75-42-22-12-23-43-75)58-36-59-95(103)119(101)109-87(76-44-24-13-25-45-76)56-35-57-88(109)77-46-26-14-27-47-77/h10-72H,1-9H3/i10D,18D,19D,35D,36D,37D,38D,39D,56D,57D,58D,60D,61D,62D,64D,66D,72D
• InChIKey: VKUSVULWKQQZOZ-JHVSWUBCSA-N
• XLogP: 27.19
• TPSA: 22.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1570.73
LogP ≤ 5	27.19
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)-16-(4-tert-butyl-2-phenylphenyl)-5,6,8,18,23,24,30,31,32-nonadeuterio-36-(2,6-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34-oxa-10,16,20,36-tetraza-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),21,23,25,28,30,32-pentadecaene?

The IUPAC name of 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,6,8,18,23,24,30,31,32-nonadeuterio-36-(2,6-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34-oxa-10,16,20,36-tetraza-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),21,23,25,28,30,32-pentadecaene (CID 176825290) is 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,6,8,18,23,24,30,31,32-nonadeuterio-36-(2,6-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34-oxa-10,16,20,36-tetraza-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),21,23,25,28,30,32-pentadecaene.

What is the SMILES notation for 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,6,8,18,23,24,30,31,32-nonadeuterio-36-(2,6-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34-oxa-10,16,20,36-tetraza-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),21,23,25,28,30,32-pentadecaene?

The canonical SMILES for 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,6,8,18,23,24,30,31,32-nonadeuterio-36-(2,6-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34-oxa-10,16,20,36-tetraza-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),21,23,25,28,30,32-pentadecaene is [2H]c1cc2c3c(c1[2H])N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1c([2H])c([2H])c([2H])c4c1B3c1c(c3c(c([2H])c1N2c1c(-c2ccccc2)c([2H])c([2H])c([2H])c1-c1ccccc1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B3c1c([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)O4.

What is the InChIKey of 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,6,8,18,23,24,30,31,32-nonadeuterio-36-(2,6-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34-oxa-10,16,20,36-tetraza-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),21,23,25,28,30,32-pentadecaene?

The InChIKey is VKUSVULWKQQZOZ-JHVSWUBCSA-N. The full InChI is InChI=1S/C114H90B2N4O/c1-112(2,3)82-63-65-93(89(67-82)78-48-28-15-29-49-78)117-98-70-84(114(7,8)9)71-99-104(98)115(92-64-62-81(73-38-18-10-19-39-73)66-97(92)120(99)110-90(79-50-30-16-31-51-79)68-83(113(4,5)6)69-91(110)80-52-32-17-33-53-80)106-100(117)72-101-107-111(106)121-102-61-37-60-96-105(102)116(107)103-94(118(96)108-85(74-40-20-11-21-41-74)54-34-55-86(108)75-42-22-12-23-43-75)58-36-59-95(103)119(101)109-87(76-44-24-13-25-45-76)56-35-57-88(109)77-46-26-14-27-47-77/h10-72H,1-9H3/i10D,18D,19D,35D,36D,37D,38D,39D,56D,57D,58D,60D,61D,62D,64D,66D,72D.

What are the key properties of 13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,6,8,18,23,24,30,31,32-nonadeuterio-36-(2,6-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34-oxa-10,16,20,36-tetraza-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),21,23,25,28,30,32-pentadecaene?

13-tert-butyl-10-(4-tert-butyl-2,6-diphenylphenyl)-16-(4-tert-butyl-2-phenylphenyl)-5,6,8,18,23,24,30,31,32-nonadeuterio-36-(2,6-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34-oxa-10,16,20,36-tetraza-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),21,23,25,28,30,32-pentadecaene has a molecular weight of 1570.73 g/mol, XLogP of 27.19, 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)-16-(4-tert-butyl-2-phenylphenyl)-5,6,8,18,23,24,30,31,32-nonadeuterio-36-(2,6-diphenylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-20-(3,4,5-trideuterio-2,6-diphenylphenyl)-34-oxa-10,16,20,36-tetraza-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),21,23,25,28,30,32-pentadecaene is sourced from PubChem (CID 176825290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).