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

C67H48BNO2 — CID 168776072

IUPAC33-(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
SMILESCC(C)(C)c1cc(C2c3cc4cc5c6ccccc6c6ccccc6c5cc4cc3B3c4c2cc2oc5ccccc5c2c4-c2cc4c5ccccc5oc4c4c5ccccc5n3c24)cc(C(C)(C)C)c1
InChIInChI=1S/C67H48BNO2/c1-66(2,3)39-27-38(28-40(33-39)67(4,5)6)59-51-31-36-29-48-43-19-9-7-17-41(43)42-18-8-10-20-44(42)49(48)30-37(36)32-54(51)68-63-52(59)35-58-60(47-23-13-16-26-57(47)70-58)61(63)53-34-50-45-21-12-15-25-56(45)71-65(50)62-46-22-11-14-24-55(46)69(68)64(53)62/h7-35,59H,1-6H3
InChIKeyULHZKRVTNVSESA-UHFFFAOYSA-N
MW909.94 g/mol
LogP16.93
Rot. Bonds1

About 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

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 (PubChem CID 168776072) has the molecular formula C67H48BNO2 and a molecular weight of 909.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name33-(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
PubChem CID168776072
Molecular FormulaC67H48BNO2
Molecular Weight909.94 g/mol
Exact Mass909.38
IUPAC Name33-(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
SMILESCC(C)(C)c1cc(C2c3cc4cc5c6ccccc6c6ccccc6c5cc4cc3B3c4c2cc2oc5ccccc5c2c4-c2cc4c5ccccc5oc4c4c5ccccc5n3c24)cc(C(C)(C)C)c1
InChIInChI=1S/C67H48BNO2/c1-66(2,3)39-27-38(28-40(33-39)67(4,5)6)59-51-31-36-29-48-43-19-9-7-17-41(43)42-18-8-10-20-44(42)49(48)30-37(36)32-54(51)68-63-52(59)35-58-60(47-23-13-16-26-57(47)70-58)61(63)53-34-50-45-21-12-15-25-56(45)71-65(50)62-46-22-11-14-24-55(46)69(68)64(53)62/h7-35,59H,1-6H3
InChIKeyULHZKRVTNVSESA-UHFFFAOYSA-N
XLogP16.93
TPSA31.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.94
LogP ≤ 516.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 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 with MolForge

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Related Compounds

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
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
13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene
CID 168776167
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
5,12-dibenzyl-16-(3,5-ditert-butylphenyl)-35-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.029,34.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26(46),27,29,31,33,36,38,40,42-henicosaene
CID 166084749
11,35-dioxa-2,26-diaza-1-boratridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-3,5,7,9,12,14,16,18,20(47),21(45),22,24,27,29,31,33(46),34(42),36,38,40,43-henicosaene
CID 156896381
16-(3,5-ditert-butylphenyl)-5,12-dimethyl-29-oxa-16,44-diaza-1-boradodecacyclo[23.19.1.126,37.02,15.04,13.06,11.017,45.019,24.028,36.030,35.038,43.044,46]hexatetraconta-2,4,6,8,10,12,14,17,19,21,23,25(45),26,28(36),30,32,34,37(46),38,40,42-henicosaene
CID 170679862
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
24-phenyl-10-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.011,16.025,30.031,33]tritriaconta-2,4,6,8,11,13,15,17,19(32),20(33),22,25,27,29-tetradecaene
CID 177096914
23-(3,5-diphenylphenyl)-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 168776095
26,48-dioxa-6,35,39,68-tetraza-1,5-diborahenicosacyclo[37.29.2.25,28.16,13.157,61.02,38.04,36.07,12.019,27.020,25.029,34.040,45.046,70.047,55.049,54.056,69.062,67.017,74.018,73.035,72.068,71]tetraheptaconta-2(38),3,7,9,11,13(74),14,16,18(73),19(27),20,22,24,28(72),29,31,33,36,40,42,44,46(70),47(55),49,51,53,56(69),57,59,61(71),62,64,66-tritriacontaene
CID 168775881
13-(3,5-ditert-butylphenyl)-17,17,20,20-tetramethyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.016,21.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14,16(21),22,26,28,30,32(38),33,35-pentadecaene
CID 171418039

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(C2c3cc4cc5c6ccccc6c6ccccc6c5cc4cc3B3c4c2cc2oc5ccccc5c2c4-c2cc4c5ccccc5oc4c4c5ccccc5n3c24)cc(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is ULHZKRVTNVSESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H48BNO2/c1-66(2,3)39-27-38(28-40(33-39)67(4,5)6)59-51-31-36-29-48-43-19-9-7-17-41(43)42-18-8-10-20-44(42)49(48)30-37(36)32-54(51)68-63-52(59)35-58-60(47-23-13-16-26-57(47)70-58)61(63)53-34-50-45-21-12-15-25-56(45)71-65(50)62-46-22-11-14-24-55(46)69(68)64(53)62/h7-35,59H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 909.94 g/mol, XLogP of 16.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168776072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).