36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene

C44H27BN2O — CID 171761327

IUPAC36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene
SMILESc1ccc2c(c1)B1c3c(cc4c(oc5ccccc54)c3-2)-c2c3c(cc4c2N1c1cc2ccccc2c2c5ccccc5n-4c12)CCCC3
InChIInChI=1S/C44H27BN2O/c1-4-14-27-24(11-1)21-35-43-39(27)32-23-31-28-15-7-10-20-37(28)48-44(31)40-29-16-5-8-18-33(29)45(41(32)40)47(43)36-22-25-12-2-3-13-26(25)38-30-17-6-9-19-34(30)46(35)42(36)38/h2-3,5-10,12-13,15-23H,1,4,11,14H2
InChIKeyZPWDDAQWVYUACA-UHFFFAOYSA-N
MW610.53 g/mol
LogP9.93
Rot. Bonds

About 36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene

36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene (PubChem CID 171761327) has the molecular formula C44H27BN2O and a molecular weight of 610.53 g/mol. Its IUPAC name is 36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene.

Molecular Properties

Compound Name36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene
PubChem CID171761327
Molecular FormulaC44H27BN2O
Molecular Weight610.53 g/mol
Exact Mass610.22
IUPAC Name36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene
SMILESc1ccc2c(c1)B1c3c(cc4c(oc5ccccc54)c3-2)-c2c3c(cc4c2N1c1cc2ccccc2c2c5ccccc5n-4c12)CCCC3
InChIInChI=1S/C44H27BN2O/c1-4-14-27-24(11-1)21-35-43-39(27)32-23-31-28-15-7-10-20-37(28)48-44(31)40-29-16-5-8-18-33(29)45(41(32)40)47(43)36-22-25-12-2-3-13-26(25)38-30-17-6-9-19-34(30)46(35)42(36)38/h2-3,5-10,12-13,15-23H,1,4,11,14H2
InChIKeyZPWDDAQWVYUACA-UHFFFAOYSA-N
XLogP9.93
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.53
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene with MolForge

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Related Compounds

33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene
CID 140834924
6-(10-naphthalen-2-ylanthracen-9-yl)-7,8,9,10-tetrahydronaphtho[2,3-b][1]benzofuran
CID 168762486
9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene
CID 174130258
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
26-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-6,11-diphenyl-16-oxa-2,26,36-triaza-1-boratridecacyclo[23.19.1.12,9.129,36.03,8.014,45.015,23.017,22.027,44.030,35.037,42.013,47.043,46]heptatetraconta-3(8),4,6,9(47),10,12,14,17,19,21,23,25(45),27(44),28,30,32,34,37,39,41,43(46)-henicosaene
CID 171418028
3-dibenzofuran-4-yl-9-[4-[10-(5,6,7,8-tetrahydronaphthalen-1-yl)anthracen-9-yl]phenyl]carbazole
CID 87171539
11,35-dioxa-20,26-diaza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21(45),22,24,27,29,31,33(46),34(42),36,38,40,43-henicosaene
CID 170519844
17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene
CID 174131096
13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene
CID 168775861
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
35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene
CID 174016891
20,20-dimethyl-3-oxa-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.031,36.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene
CID 174129849

Frequently Asked Questions

What is the IUPAC name of 36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene?
The IUPAC name of 36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene (CID 171761327) is 36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene.
What is the SMILES notation for 36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene?
The canonical SMILES for 36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene is c1ccc2c(c1)B1c3c(cc4c(oc5ccccc54)c3-2)-c2c3c(cc4c2N1c1cc2ccccc2c2c5ccccc5n-4c12)CCCC3.
What is the InChIKey of 36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene?
The InChIKey is ZPWDDAQWVYUACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27BN2O/c1-4-14-27-24(11-1)21-35-43-39(27)32-23-31-28-15-7-10-20-37(28)48-44(31)40-29-16-5-8-18-33(29)45(41(32)40)47(43)36-22-25-12-2-3-13-26(25)38-30-17-6-9-19-34(30)46(35)42(36)38/h2-3,5-10,12-13,15-23H,1,4,11,14H2.
What are the key properties of 36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene?
36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene has a molecular weight of 610.53 g/mol, XLogP of 9.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 36-oxa-1,17-diaza-45-boratridecacyclo[24.19.1.12,10.127,38.04,9.011,16.018,46.020,25.029,37.030,35.039,44.017,48.045,47]octatetraconta-2,4,6,8,10(48),11,13,15,18(46),19,25,27(47),28,30,32,34,37,39,41,43-icosaene is sourced from PubChem (CID 171761327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).