3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene

C43H22BN3 — CID 174109038

IUPAC3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene
SMILESc1ccc2nc3c4cccc5c4n(c3cc2c1)-c1c2c(c3ccc4cccc6ccc1c3c46)-c1cccc3c4ccccc4n(c13)B25
InChIInChI=1S/C43H22BN3/c1-3-16-33-25(8-1)22-35-40(45-33)31-14-7-15-32-42(31)46(35)43-30-21-19-24-10-5-9-23-18-20-28(37(30)36(23)24)38-29-13-6-12-27-26-11-2-4-17-34(26)47(41(27)29)44(32)39(38)43/h1-22H
InChIKeyJLBWGVPYVLXLCH-UHFFFAOYSA-N
MW591.48 g/mol
LogP9.28
Rot. Bonds

About 3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene

3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene (PubChem CID 174109038) has the molecular formula C43H22BN3 and a molecular weight of 591.48 g/mol. Its IUPAC name is 3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene.

Molecular Properties

Compound Name3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene
PubChem CID174109038
Molecular FormulaC43H22BN3
Molecular Weight591.48 g/mol
Exact Mass591.19
IUPAC Name3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene
SMILESc1ccc2nc3c4cccc5c4n(c3cc2c1)-c1c2c(c3ccc4cccc6ccc1c3c46)-c1cccc3c4ccccc4n(c13)B25
InChIInChI=1S/C43H22BN3/c1-3-16-33-25(8-1)22-35-40(45-33)31-14-7-15-32-42(31)46(35)43-30-21-19-24-10-5-9-23-18-20-28(37(30)36(23)24)38-29-13-6-12-27-26-11-2-4-17-34(26)47(41(27)29)44(32)39(38)43/h1-22H
InChIKeyJLBWGVPYVLXLCH-UHFFFAOYSA-N
XLogP9.28
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.48
LogP ≤ 59.28
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_3', 'substructure': 'N/A'}

Analyze 3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene with MolForge

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Related Compounds

23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene
CID 174109102
38-methyl-2,25-diaza-24-boradodecacyclo[22.16.1.14,17.125,32.02,6.03,23.05,10.011,16.026,31.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,26,28,30,32(42),33,35,37,39-icosaene
CID 174095994
N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine
CID 156896396
23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene
CID 162775445
23-[3-(28-aza-1-boraoctacyclo[14.12.1.117,21.02,7.08,29.010,15.022,27.028,30]triaconta-2,4,6,8,10,12,14,16(29),17,19,21(30),22(27),23,25-tetradecaen-24-yl)phenyl]-2,23-diaza-1-boranonacyclo[16.13.1.12,9.03,8.014,32.019,31.022,30.024,29.013,33]tritriaconta-3,5,7,9(33),10,12,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene
CID 174066745
[2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane
CID 171728722
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
40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene
CID 168775698
4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
CID 156881585
15,23-diphenyl-3,35-diaza-15,23-diboradodecacyclo[19.19.2.13,10.124,28.02,16.04,9.018,41.022,36.029,34.038,42.014,44.035,43]tetratetraconta-1,4,6,8,10,12,14(44),16,18(41),19,21(42),22(36),24(43),25,27,29,31,33,37,39-icosaene
CID 163981255
5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene
CID 168775985
3,25-dioxa-20,33-diaza-21,32-diboratridecacyclo[22.20.1.14,8.19,13.133,40.02,22.014,19.026,31.032,45.034,39.020,47.021,48.044,46]octatetraconta-1,4,6,8(48),9,11,13(47),14,16,18,22,24(45),26,28,30,34,36,38,40(46),41,43-henicosaene
CID 168775836

Frequently Asked Questions

What is the IUPAC name of 3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene?
The IUPAC name of 3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene (CID 174109038) is 3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene.
What is the SMILES notation for 3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene?
The canonical SMILES for 3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene is c1ccc2nc3c4cccc5c4n(c3cc2c1)-c1c2c(c3ccc4cccc6ccc1c3c46)-c1cccc3c4ccccc4n(c13)B25.
What is the InChIKey of 3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene?
The InChIKey is JLBWGVPYVLXLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H22BN3/c1-3-16-33-25(8-1)22-35-40(45-33)31-14-7-15-32-42(31)46(35)43-30-21-19-24-10-5-9-23-18-20-28(37(30)36(23)24)38-29-13-6-12-27-26-11-2-4-17-34(26)47(41(27)29)44(32)39(38)43/h1-22H.
What are the key properties of 3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene?
3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene has a molecular weight of 591.48 g/mol, XLogP of 9.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12,20-triaza-19-boratridecacyclo[34.6.2.12,19.13,14.120,27.04,13.06,11.021,26.033,43.040,44.018,47.031,45.032,46]heptatetraconta-1,4,6,8,10,12,14,16,18(47),21,23,25,27(45),28,30,32(46),33(43),34,36(44),37,39,41-docosaene is sourced from PubChem (CID 174109038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).