1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene

C40H21B2N3 — CID 168794941

IUPAC1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene
SMILESc1ccc2c(c1)B1c3c-2cc2c4c3-n3c5c1c1ccccc1n5c1ccccc1n1c5ccccc5c(c31)B4c1ccccc1-2
InChIInChI=1S/C40H21B2N3/c1-5-15-28-22(11-1)26-21-27-23-12-2-6-16-29(23)42-35(27)38-34(26)41(28)36-24-13-3-7-17-30(24)43-32-19-9-10-20-33(32)44-31-18-8-4-14-25(31)37(42)40(44)45(38)39(36)43/h1-21H
InChIKeyNZESHNIOKYHZGE-UHFFFAOYSA-N
MW565.25 g/mol
LogP4.62
Rot. Bonds

About 1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene

1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene (PubChem CID 168794941) has the molecular formula C40H21B2N3 and a molecular weight of 565.25 g/mol. Its IUPAC name is 1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene.

Molecular Properties

Compound Name1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene
PubChem CID168794941
Molecular FormulaC40H21B2N3
Molecular Weight565.25 g/mol
Exact Mass565.19
IUPAC Name1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene
SMILESc1ccc2c(c1)B1c3c-2cc2c4c3-n3c5c1c1ccccc1n5c1ccccc1n1c5ccccc5c(c31)B4c1ccccc1-2
InChIInChI=1S/C40H21B2N3/c1-5-15-28-22(11-1)26-21-27-23-12-2-6-16-29(23)42-35(27)38-34(26)41(28)36-24-13-3-7-17-30(24)43-32-19-9-10-20-33(32)44-31-18-8-4-14-25(31)37(42)40(44)45(38)39(36)43/h1-21H
InChIKeyNZESHNIOKYHZGE-UHFFFAOYSA-N
XLogP4.62
TPSA13.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.25
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene with MolForge

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Related Compounds

spiro[30,37-diaza-22-boraundecacyclo[20.15.1.113,17.123,30.02,10.04,9.012,38.024,29.031,36.021,40.037,39]tetraconta-1(38),2(10),4,6,8,11,13,15,17,19,21(40),23(39),24,26,28,31,33,35-octadecaene-3,9'-fluorene]
CID 162427685
27-aza-20,34-diboratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21,23,25,28,30,32,35,37,39,41,43,45,47,49,51,53,55-heptacosaene
CID 168811378
35-tert-butyl-32,40-bis(9,9-dimethylfluoren-1-yl)-1,10,24-triaza-32,40-diboradodecacyclo[22.14.1.13,37.114,18.116,20.02,10.04,9.011,23.013,21.025,30.031,39.033,38]dotetraconta-2,4,6,8,11(23),12,21,25,27,29,31(39),33(38),34,36-tetradecaene
CID 156881132
14-carbazol-9-yl-9-phenyl-8,10,17,24-tetraza-2-boranonacyclo[15.13.1.12,12.13,7.018,23.024,31.025,30.011,33.016,32]tritriaconta-1(31),3(33),4,6,8,10,12(32),13,15,18,20,22,25,27,29-pentadecaene
CID 162427631
17-phenyl-10-oxa-20,27-diaza-1-boradecacyclo[17.15.1.120,27.02,14.03,11.04,9.015,35.021,26.028,33.034,36]hexatriaconta-2(14),3(11),4,6,8,12,15(35),16,18,21,23,25,28,30,32,34(36)-hexadecaene
CID 162427614
CID 168794906
CID 168794906
15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene
CID 169075688
11-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 153225086
11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 171599967
N,N-diphenyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15,17,19,21(25),22-dodecaen-23-amine;N,N-diphenyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15,17,19,21(25),22-dodecaen-24-amine;N,N-diphenyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaen-22-amine
CID 161235209
26-phenyl-13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14(31),15,17(32),18,20,22,25(30),26,28-pentadecaene
CID 177271722
11,17-diphenyl-1,3,11,25-tetraza-17-boraoctacyclo[14.10.1.13,25.02,10.04,9.012,27.018,26.019,24]octacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaen-28-one
CID 168794868

Frequently Asked Questions

What is the IUPAC name of 1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene?
The IUPAC name of 1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene (CID 168794941) is 1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene.
What is the SMILES notation for 1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene?
The canonical SMILES for 1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene is c1ccc2c(c1)B1c3c-2cc2c4c3-n3c5c1c1ccccc1n5c1ccccc1n1c5ccccc5c(c31)B4c1ccccc1-2.
What is the InChIKey of 1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene?
The InChIKey is NZESHNIOKYHZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21B2N3/c1-5-15-28-22(11-1)26-21-27-23-12-2-6-16-29(23)42-35(27)38-34(26)41(28)36-24-13-3-7-17-30(24)43-32-19-9-10-20-33(32)44-31-18-8-4-14-25(31)37(42)40(44)45(38)39(36)43/h1-21H.
What are the key properties of 1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene?
1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene has a molecular weight of 565.25 g/mol, XLogP of 4.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,17-triaza-25,41-diboratridecacyclo[22.19.1.125,32.02,10.03,41.04,9.011,16.017,44.018,23.026,31.034,42.035,40.043,45]pentatetraconta-2,4,6,8,11,13,15,18,20,22,24(44),26,28,30,32(45),33,35,37,39,42-icosaene is sourced from PubChem (CID 168794941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).