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

C42H21BN2O2 — CID 156896381

IUPAC11,35-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
SMILESc1cc2c3c(c1)-n1c4ccccc4c4c5oc6ccccc6c5cc(c41)B3n1c3ccccc3c3c4oc5ccccc5c4cc-2c31
InChIInChI=1S/C42H21BN2O2/c1-5-15-31-25(12-1)37-40-30(21-29-23-11-4-8-19-35(23)47-42(29)37)43-38-24(14-9-17-33(38)44(31)40)27-20-28-22-10-3-7-18-34(22)46-41(28)36-26-13-2-6-16-32(26)45(43)39(27)36/h1-21H
InChIKeyXJGCGSBBACHQNE-UHFFFAOYSA-N
MW596.45 g/mol
LogP9.64
Rot. Bonds

About 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

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 (PubChem CID 156896381) has the molecular formula C42H21BN2O2 and a molecular weight of 596.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11,35-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
PubChem CID156896381
Molecular FormulaC42H21BN2O2
Molecular Weight596.45 g/mol
Exact Mass596.17
IUPAC Name11,35-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
SMILESc1cc2c3c(c1)-n1c4ccccc4c4c5oc6ccccc6c5cc(c41)B3n1c3ccccc3c3c4oc5ccccc5c4cc-2c31
InChIInChI=1S/C42H21BN2O2/c1-5-15-31-25(12-1)37-40-30(21-29-23-11-4-8-19-35(23)47-42(29)37)43-38-24(14-9-17-33(38)44(31)40)27-20-28-22-10-3-7-18-34(22)46-41(28)36-26-13-2-6-16-32(26)45(43)39(27)36/h1-21H
InChIKeyXJGCGSBBACHQNE-UHFFFAOYSA-N
XLogP9.64
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.45
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine
CID 156896424
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
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
2,25-diaza-24-boratridecacyclo[22.20.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.033,38.041,45.021,47.040,46]heptatetraconta-1(44),3,5(10),6,8,11,13,15,17,19,21(47),22,26,28,30,32(46),33,35,37,39,41(45),42-docosaene
CID 177113101
31-phenyl-11-oxa-35-thia-2,31-diaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.012,17.022,34.024,32.025,30.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),12,14,16,19,22,24(32),25,27,29,33,36,38-octadecaene
CID 170519941
11,15,39,43-tetraoxa-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.014,22.016,21.025,53.032,40.033,38.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,16,18,20,22,24(55),25(53),26,28,30(54),31,33,35,37,40,42(50),44,46,48,51-pentacosaene
CID 154593479
31,34-bis(methylsulfanyl)-23-oxa-2,26-diaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.016,24.017,22.027,32.013,40.037,39]tetraconta-3,5,7,9(40),10,12,14(38),15,17,19,21,24,27(32),28,30,33,35,37(39)-octadecaene
CID 174066865
22-(5-phenylindolo[3,2-c]carbazol-12-yl)-4-oxa-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5,7,9,12,16,18,20,23(27),24-dodecaene
CID 168759740
2,27-diaza-1-boratetradecacyclo[24.22.1.12,13.129,42.03,12.06,11.014,19.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(49),23,25,28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene
CID 177113103
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
16-methyl-31-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,7,9,11,14,16,18(34),19,21,23(35),24(32),25,27,29-hexadecaene
CID 174015101

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc2c3c(c1)-n1c4ccccc4c4c5oc6ccccc6c5cc(c41)B3n1c3ccccc3c3c4oc5ccccc5c4cc-2c31.
What is the InChIKey of 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?
The InChIKey is XJGCGSBBACHQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H21BN2O2/c1-5-15-31-25(12-1)37-40-30(21-29-23-11-4-8-19-35(23)47-42(29)37)43-38-24(14-9-17-33(38)44(31)40)27-20-28-22-10-3-7-18-34(22)46-41(28)36-26-13-2-6-16-32(26)45(43)39(27)36/h1-21H.
What are the key properties of 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?
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 has a molecular weight of 596.45 g/mol, XLogP of 9.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156896381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).