24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene

C40H34N6+4 — CID 15328515

IUPAC24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene
SMILESc1cc2cc(n1)-c1cc(ccn1)C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2
InChIInChI=1S/C40H34N6/c1-2-32-4-3-31(1)27-43-17-7-35(8-18-43)37-11-21-45(22-12-37)29-33-5-15-41-39(25-33)40-26-34(6-16-42-40)30-46-23-13-38(14-24-46)36-9-19-44(28-32)20-10-36/h1-26H,27-30H2/q+4
InChIKeyMWIAHGZYTIAEGF-UHFFFAOYSA-N
MW598.75 g/mol
LogP5.13
Rot. Bonds

About 24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene

24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene (PubChem CID 15328515) has the molecular formula C40H34N6+4 and a molecular weight of 598.75 g/mol. Its IUPAC name is 24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene.

Molecular Properties

Compound Name24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene
PubChem CID15328515
Molecular FormulaC40H34N6+4
Molecular Weight598.75 g/mol
Exact Mass598.28
IUPAC Name24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene
SMILESc1cc2cc(n1)-c1cc(ccn1)C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2
InChIInChI=1S/C40H34N6/c1-2-32-4-3-31(1)27-43-17-7-35(8-18-43)37-11-21-45(22-12-37)29-33-5-15-41-39(25-33)40-26-34(6-16-42-40)30-46-23-13-38(14-24-46)36-9-19-44(28-32)20-10-36/h1-26H,27-30H2/q+4
InChIKeyMWIAHGZYTIAEGF-UHFFFAOYSA-N
XLogP5.13
TPSA41.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene with MolForge

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Related Compounds

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CID 10080118
5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate
CID 11040455
CID 140820000
CID 140820000
8-methyl-5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate
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CID 18783557
3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide
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11,19,38,46-tetraoxa-59,68-diaza-5,25,32,52-tetrazoniaundecacyclo[50.2.2.22,5.27,10.220,23.225,28.229,32.234,37.247,50.113,17.140,44]doheptaconta-1(55),2(72),3,5(71),7,9,13(68),14,16,20,22,25,27,29(63),30,32(62),34(61),35,37(60),40,42,44(59),47(58),48,50(57),52(56),53,64,66,69-triacontaene
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CID 139123406
CID 139123406
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1,4-bis(bromomethyl)benzene;1-[[4-(bromomethyl)phenyl]methyl]-4-[4-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;ethane;pyrene;4-(4-pyridin-4-ylphenyl)pyridine;9,16,27,34-tetrazonianonacyclo[32.2.2.22,5.26,9.211,14.216,19.220,23.224,27.229,32]dopentaconta-1(36),2(52),3,5(51),6(50),7,9(49),11(48),12,14(47),16(46),17,19(45),20,22,24,26,29,31,34,37,39,41,43-tetracosaene
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Frequently Asked Questions

What is the IUPAC name of 24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene?
The IUPAC name of 24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene (CID 15328515) is 24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene.
What is the SMILES notation for 24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene?
The canonical SMILES for 24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene is c1cc2cc(n1)-c1cc(ccn1)C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2.
What is the InChIKey of 24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene?
The InChIKey is MWIAHGZYTIAEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N6/c1-2-32-4-3-31(1)27-43-17-7-35(8-18-43)37-11-21-45(22-12-37)29-33-5-15-41-39(25-33)40-26-34(6-16-42-40)30-46-23-13-38(14-24-46)36-9-19-44(28-32)20-10-36/h1-26H,27-30H2/q+4.
What are the key properties of 24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene?
24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene has a molecular weight of 598.75 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 24,27-diaza-5,12,19,32-tetrazoniaoctacyclo[30.2.2.22,5.27,10.212,15.216,19.121,25.126,30]hexatetraconta-1(35),2(46),3,5(45),7,9,12,14,16,18,21(38),22,24,26,28,30(37),32(36),33,39,41,43-henicosaene is sourced from PubChem (CID 15328515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).