6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene

C69H62BNO — CID 168776015

IUPAC6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene
SMILESCC(C)(C)c1cc(C2c3cc4cc5c6ccccc6c6ccccc6c5cc4cc3B3c4c2cc2oc5ccccc5c2c4-c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n3c24)cc(C(C)(C)C)c1
InChIInChI=1S/C69H62BNO/c1-66(2,3)41-25-26-58-52(34-41)53-35-44(69(10,11)12)36-56-63-62-49-23-17-18-24-59(49)72-60(62)37-55-61(40-27-42(67(4,5)6)33-43(28-40)68(7,8)9)54-31-38-29-50-47-21-15-13-19-45(47)46-20-14-16-22-48(46)51(50)30-39(38)32-57(54)70(64(55)63)71(58)65(53)56/h13-37,61H,1-12H3
InChIKeyFHVQMZYCAFNURG-UHFFFAOYSA-N
MW932.07 g/mol
LogP17.62
Rot. Bonds1

About 6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene

6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene (PubChem CID 168776015) has the molecular formula C69H62BNO and a molecular weight of 932.07 g/mol. Its IUPAC name is 6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene.

Molecular Properties

Compound Name6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene
PubChem CID168776015
Molecular FormulaC69H62BNO
Molecular Weight932.07 g/mol
Exact Mass931.49
IUPAC Name6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene
SMILESCC(C)(C)c1cc(C2c3cc4cc5c6ccccc6c6ccccc6c5cc4cc3B3c4c2cc2oc5ccccc5c2c4-c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n3c24)cc(C(C)(C)C)c1
InChIInChI=1S/C69H62BNO/c1-66(2,3)41-25-26-58-52(34-41)53-35-44(69(10,11)12)36-56-63-62-49-23-17-18-24-59(49)72-60(62)37-55-61(40-27-42(67(4,5)6)33-43(28-40)68(7,8)9)54-31-38-29-50-47-21-15-13-19-45(47)46-20-14-16-22-48(46)51(50)30-39(38)32-57(54)70(64(55)63)71(58)65(53)56/h13-37,61H,1-12H3
InChIKeyFHVQMZYCAFNURG-UHFFFAOYSA-N
XLogP17.62
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.07
LogP ≤ 517.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene with MolForge

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Related Compounds

6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-16-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.017,22.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14,17,19,21,23,25(49),27,29,31(44),32,34,36,38,40,42,45,47-tricosaene
CID 168775753
33-(3,5-ditert-butylphenyl)-11,29-dioxa-2-aza-1-borapentadecacyclo[30.23.1.12,9.03,8.010,18.012,17.021,56.022,30.023,28.034,55.036,53.038,51.039,44.045,50.020,57]heptapentaconta-3,5,7,9,12,14,16,18,20(57),21(56),22(30),23,25,27,31,34,36,38(51),39,41,43,45,47,49,52,54-hexacosaene
CID 168776072
23-(3,5-ditert-butylphenyl)-2-aza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3,5,7,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene
CID 174148838
30,35-ditert-butyl-9,14-diphenyl-19-oxa-1,5-diaza-2-boradodecacyclo[26.10.1.15,12.02,7.03,27.04,17.06,11.018,26.020,25.032,39.033,38.016,40]tetraconta-3(27),4(17),6(11),7,9,12(40),13,15,18(26),20,22,24,28,30,32(39),33(38),34,36-octadecaene
CID 174129906
16,25,30-tritert-butyl-13-(3,5-ditert-butylphenyl)-5-methyl-9-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.03,8.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),3(8),4,6,11,14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene
CID 171418043
6,11-ditert-butyl-26-dibenzofuran-2-yl-23,36-dioxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.029,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14(40),15,17,19,21,24,27,29(37),30,32,34,38-octadecaene
CID 174130078
27,32-ditert-butyl-1,5-diaza-2-boraundecacyclo[23.10.1.15,12.02,7.03,24.04,17.06,11.018,23.029,36.030,35.016,37]heptatriaconta-3(24),4(17),6,8,10,12(37),13,15,18,20,22,25,27,29(36),30(35),31,33-heptadecaene
CID 174126993
4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene
CID 168775632
34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene
CID 174129904
6,11,23,28-tetratert-butyl-16-(3,5-ditert-butylphenyl)-15-methyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 171761334
6,11,23,28-tetratert-butyl-15-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 171749713
7,16,25,30-tetratert-butyl-13-(3,5-ditert-butylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4(9),5,7,10,12(33),14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene
CID 171418060

Frequently Asked Questions

What is the IUPAC name of 6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene?
The IUPAC name of 6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene (CID 168776015) is 6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene.
What is the SMILES notation for 6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene?
The canonical SMILES for 6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene is CC(C)(C)c1cc(C2c3cc4cc5c6ccccc6c6ccccc6c5cc4cc3B3c4c2cc2oc5ccccc5c2c4-c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n3c24)cc(C(C)(C)C)c1.
What is the InChIKey of 6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene?
The InChIKey is FHVQMZYCAFNURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H62BNO/c1-66(2,3)41-25-26-58-52(34-41)53-35-44(69(10,11)12)36-56-63-62-49-23-17-18-24-59(49)72-60(62)37-55-61(40-27-42(67(4,5)6)33-43(28-40)68(7,8)9)54-31-38-29-50-47-21-15-13-19-45(47)46-20-14-16-22-48(46)51(50)30-39(38)32-57(54)70(64(55)63)71(58)65(53)56/h13-37,61H,1-12H3.
What are the key properties of 6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene?
6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene has a molecular weight of 932.07 g/mol, XLogP of 17.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-ditert-butyl-26-(3,5-ditert-butylphenyl)-22-oxa-2-aza-1-boratridecacyclo[23.23.1.12,9.03,8.014,49.015,23.016,21.027,48.029,46.031,44.032,37.038,43.013,50]pentaconta-3(8),4,6,9(50),10,12,14(49),15(23),16,18,20,24,27,29,31(44),32,34,36,38,40,42,45,47-tricosaene is sourced from PubChem (CID 168776015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).