8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene

C42H23N4+ — CID 159776856

IUPAC8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene
SMILESc1ccc2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c3c(cc5c6ccccc6n(c25)-c2cccc[n+]21)c1ccccc1n3-4
InChIInChI=1S/C42H23N4/c1-5-15-31-24(11-1)27-20-21-35-37-39(27)44(31)34-18-8-4-14-30(34)42(37)38-40-28(25-12-2-6-16-32(25)45(35)40)23-29-26-13-3-7-17-33(26)46(41(29)38)36-19-9-10-22-43(36)42/h1-23H/q+1
InChIKeyGXZWGKPOOMARFB-UHFFFAOYSA-N
MW583.67 g/mol
LogP9.05
Rot. Bonds

About 8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene

8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene (PubChem CID 159776856) has the molecular formula C42H23N4+ and a molecular weight of 583.67 g/mol. Its IUPAC name is 8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene.

Molecular Properties

Compound Name8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene
PubChem CID159776856
Molecular FormulaC42H23N4+
Molecular Weight583.67 g/mol
Exact Mass583.19
IUPAC Name8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene
SMILESc1ccc2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c3c(cc5c6ccccc6n(c25)-c2cccc[n+]21)c1ccccc1n3-4
InChIInChI=1S/C42H23N4/c1-5-15-31-24(11-1)27-20-21-35-37-39(27)44(31)34-18-8-4-14-30(34)42(37)38-40-28(25-12-2-6-16-32(25)45(35)40)23-29-26-13-3-7-17-33(26)46(41(29)38)36-19-9-10-22-43(36)42/h1-23H/q+1
InChIKeyGXZWGKPOOMARFB-UHFFFAOYSA-N
XLogP9.05
TPSA18.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene with MolForge

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Related Compounds

19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene
CID 159776857
13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene
CID 161133220
spiro[12,34-diaza-5,40-diazoniadodecacyclo[25.13.2.01,5.02,22.03,19.04,12.06,11.013,18.024,41.028,33.034,42.035,40]dotetraconta-2(22),3(19),4,6,8,10,13,15,17,20,24(41),25,27(42),28,30,32,35,37,39-nonadecaene-23,9'-fluorene]
CID 158240975
11,11-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene
CID 159741695
4,28,28-trimethyl-4,7,13,35-tetraza-33-azoniadodecacyclo[18.16.1.12,8.123,27.02,33.03,7.013,37.014,19.022,36.029,34.012,39.035,38]nonatriaconta-1(37),5,8,10,12(39),14,16,18,20,22(36),23(38),24,26,29(34),30,32-hexadecaene
CID 159592187
4-(33,35-dimethyl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)-1-phenyl-1,4-azaborinine
CID 159449404
11,11-dimethyl-37,42-bis(4-phenylphenyl)-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene
CID 158706178
15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine
CID 169021333
4-(3-phenylphenyl)-12-oxa-3,6,23-triaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
CID 157296255
12,23-diaza-34-azoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene
CID 158512297
9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
CID 157468309

Frequently Asked Questions

What is the IUPAC name of 8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene?
The IUPAC name of 8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene (CID 159776856) is 8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene.
What is the SMILES notation for 8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene?
The canonical SMILES for 8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene is c1ccc2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c3c(cc5c6ccccc6n(c25)-c2cccc[n+]21)c1ccccc1n3-4.
What is the InChIKey of 8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene?
The InChIKey is GXZWGKPOOMARFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N4/c1-5-15-31-24(11-1)27-20-21-35-37-39(27)44(31)34-18-8-4-14-30(34)42(37)38-40-28(25-12-2-6-16-32(25)45(35)40)23-29-26-13-3-7-17-33(26)46(41(29)38)36-19-9-10-22-43(36)42/h1-23H/q+1.
What are the key properties of 8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene?
8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene has a molecular weight of 583.67 g/mol, XLogP of 9.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene is sourced from PubChem (CID 159776856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).