47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one

C61H33B3N2O6 — CID 158673170

IUPAC47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one
SMILESO=c1c2cc3c(cc2oc2cc4c(cc12)B1c2ccccc2N2c5ccccc5B5c6ccccc6Oc6cc(c1c2c65)O4)Oc1cc(Oc2ccccc2)cc2c1B3c1ccccc1N2c1ccccc1
InChIInChI=1S/C61H33B3N2O6/c67-61-37-29-43-52(71-54-28-36(68-35-17-5-2-6-18-35)27-48-57(54)63(43)39-19-7-11-23-45(39)65(48)34-15-3-1-4-16-34)31-50(37)70-51-32-53-44(30-38(51)61)64-41-21-9-13-25-47(41)66-46-24-12-8-20-40(46)62-42-22-10-14-26-49(42)69-55-33-56(72-53)59(64)60(66)58(55)62/h1-33H
InChIKeyROLJESSCEJLXMJ-UHFFFAOYSA-N
MW922.38 g/mol
LogP8.48
Rot. Bonds3

About 47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one

47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one (PubChem CID 158673170) has the molecular formula C61H33B3N2O6 and a molecular weight of 922.38 g/mol. Its IUPAC name is 47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one.

Molecular Properties

Compound Name47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one
PubChem CID158673170
Molecular FormulaC61H33B3N2O6
Molecular Weight922.38 g/mol
Exact Mass922.26
IUPAC Name47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one
SMILESO=c1c2cc3c(cc2oc2cc4c(cc12)B1c2ccccc2N2c5ccccc5B5c6ccccc6Oc6cc(c1c2c65)O4)Oc1cc(Oc2ccccc2)cc2c1B3c1ccccc1N2c1ccccc1
InChIInChI=1S/C61H33B3N2O6/c67-61-37-29-43-52(71-54-28-36(68-35-17-5-2-6-18-35)27-48-57(54)63(43)39-19-7-11-23-45(39)65(48)34-15-3-1-4-16-34)31-50(37)70-51-32-53-44(30-38(51)61)64-41-21-9-13-25-47(41)66-46-24-12-8-20-40(46)62-42-22-10-14-26-49(42)69-55-33-56(72-53)59(64)60(66)58(55)62/h1-33H
InChIKeyROLJESSCEJLXMJ-UHFFFAOYSA-N
XLogP8.48
TPSA73.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.38
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one with MolForge

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Related Compounds

CID 158963438
CID 158963438
18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
CID 174163778
36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6,8,10,13,15,17,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene
CID 164757267
N,N,26-triphenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaen-39-amine
CID 156686450
26,32,36,42-tetraoxa-12-aza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
CID 156686438
15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 162496409
26-phenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene;32-phenyl-26,36,42-trioxa-12,32-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaene;N,N,26,42-tetraphenyl-32,36-dioxa-12,26,42-triaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2,4(33),6,8,10,13,15,17,20,22,24,27(50),28,30,34,37,39,41(49),43,45,47-henicosaen-39-amine;bis(N,N,32,42-tetraphenyl-26,36-dioxa-12,32,42-triaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaen-39-amine);26,36,42-triphenyl-32-oxa-12,26,36,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2,4(33),6,8,10,13,15,17,20,22,24,27(50),28,30,34,37,39,41(49),43,45,47-henicosaene;N,N,26-triphenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaen-39-amine;N,N,32-triphenyl-26,36,42-trioxa-12,32-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaen-39-amine
CID 158529994
N,N,5,42-tetraphenyl-11,36-dioxa-5,25,42-triaza-1,18,32-triboratridecacyclo[35.11.1.16,10.02,35.04,33.07,32.08,25.09,18.012,17.019,24.026,31.041,49.043,48]pentaconta-2,4(33),6(50),7,9,12,14,16,19,21,23,26,28,30,34,37,39,41(49),43,45,47-henicosaen-39-amine
CID 162243630
N,N,12,18,22,35-hexakis-phenyl-31-oxa-12,18,22,35-tetraza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;N,N,12,18,35-pentakis-phenyl-22,31-dioxa-12,18,35-triaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine;15-phenoxy-12,35-diphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaene;N,N,12,35-tetraphenyl-18,22,31-trioxa-12,35-diaza-1,5-diboraundecacyclo[21.18.1.15,13.02,21.04,19.06,11.024,32.025,30.034,42.036,41.017,43]tritetraconta-2(21),3,6,8,10,13(43),14,16,19,23(42),24(32),25,27,29,33,36,38,40-octadecaen-15-amine
CID 165030281
33-N,33-N,53-N,53-N,30,46,56-heptakis-phenyl-36,40,50-trioxa-12,30,46,56-tetraza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20(39),21,24,26,28,31(65),32,34,37,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene-33,53-diamine;16,22,46,50,56-pentakis-phenyl-40-oxa-12,16,22,46,50,56-hexaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2,4(47),6,8,10,13(32),14,17,19,21(65),23,25,27,30,34,36,38,41,43,45(64),48,51,53,55(63),57,59,61-heptacosaene;33-N,33-N,53-N,53-N,46-pentakis-phenyl-30,36,40,50,56-pentaoxa-12,46-diaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20,22(37),24,26,28,31(65),32,34,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene-33,53-diamine;46-phenyl-30,36,40,50,56-pentaoxa-12,46-diaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20,22(37),24,26,28,31(65),32,34,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene
CID 158336597
27-phenyl-10,14-dioxa-27,34-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22(36),23,25,28,30,32-pentadecaene
CID 168813584
15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-aza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
CID 162713563

Frequently Asked Questions

What is the IUPAC name of 47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one?
The IUPAC name of 47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one (CID 158673170) is 47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one.
What is the SMILES notation for 47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one?
The canonical SMILES for 47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one is O=c1c2cc3c(cc2oc2cc4c(cc12)B1c2ccccc2N2c5ccccc5B5c6ccccc6Oc6cc(c1c2c65)O4)Oc1cc(Oc2ccccc2)cc2c1B3c1ccccc1N2c1ccccc1.
What is the InChIKey of 47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one?
The InChIKey is ROLJESSCEJLXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H33B3N2O6/c67-61-37-29-43-52(71-54-28-36(68-35-17-5-2-6-18-35)27-48-57(54)63(43)39-19-7-11-23-45(39)65(48)34-15-3-1-4-16-34)31-50(37)70-51-32-53-44(30-38(51)61)64-41-21-9-13-25-47(41)66-46-24-12-8-20-40(46)62-42-22-10-14-26-49(42)69-55-33-56(72-53)59(64)60(66)58(55)62/h1-33H.
What are the key properties of 47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one?
47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one has a molecular weight of 922.38 g/mol, XLogP of 8.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one is sourced from PubChem (CID 158673170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).