20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene

C46H38N4+2 — CID 10557577

IUPAC20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene
SMILESc1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)-c2ccc(cc2)C[n+]2ccc(c3ccccc32)NCc2ccc(cc2)-c2ccc(cc2)CN1
InChIInChI=1S/C46H36N4/c1-3-7-45-41(5-1)43-25-27-49(45)31-35-13-21-39(22-14-35)40-23-15-36(16-24-40)32-50-28-26-44(42-6-2-4-8-46(42)50)48-30-34-11-19-38(20-12-34)37-17-9-33(10-18-37)29-47-43/h1-28H,29-32H2/p+2/b47-43+,48-44+
InChIKeyZZOSMVRIXIVHPH-FOXIJYENSA-P
MW646.84 g/mol
LogP9.54
Rot. Bonds

About 20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene

20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene (PubChem CID 10557577) has the molecular formula C46H38N4+2 and a molecular weight of 646.84 g/mol. Its IUPAC name is 20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene.

Molecular Properties

Compound Name20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene
PubChem CID10557577
Molecular FormulaC46H38N4+2
Molecular Weight646.84 g/mol
Exact Mass646.31
IUPAC Name20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene
SMILESc1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)-c2ccc(cc2)C[n+]2ccc(c3ccccc32)NCc2ccc(cc2)-c2ccc(cc2)CN1
InChIInChI=1S/C46H36N4/c1-3-7-45-41(5-1)43-25-27-49(45)31-35-13-21-39(22-14-35)40-23-15-36(16-24-40)32-50-28-26-44(42-6-2-4-8-46(42)50)48-30-34-11-19-38(20-12-34)37-17-9-33(10-18-37)29-47-43/h1-28H,29-32H2/p+2/b47-43+,48-44+
InChIKeyZZOSMVRIXIVHPH-FOXIJYENSA-P
XLogP9.54
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene with MolForge

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Related Compounds

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CID 10508773
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
CID 53309854
2,9-diaza-17,23-diazoniahexacyclo[21.6.2.24,7.210,17.011,16.024,29]pentatriaconta-1(30),10(33),11,13,15,17(32),23(31),24,26,28-decaene;bis(2,2,2-trifluoroacetate);hydrate
CID 73347419
18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate
CID 73350513
60-ethyl-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-25,36-dione
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Frequently Asked Questions

What is the IUPAC name of 20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene?
The IUPAC name of 20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene (CID 10557577) is 20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene.
What is the SMILES notation for 20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene?
The canonical SMILES for 20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene is c1ccc2c(c1)c1cc[n+]2Cc2ccc(cc2)-c2ccc(cc2)C[n+]2ccc(c3ccccc32)NCc2ccc(cc2)-c2ccc(cc2)CN1.
What is the InChIKey of 20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene?
The InChIKey is ZZOSMVRIXIVHPH-FOXIJYENSA-P. The full InChI is InChI=1S/C46H36N4/c1-3-7-45-41(5-1)43-25-27-49(45)31-35-13-21-39(22-14-35)40-23-15-36(16-24-40)32-50-28-26-44(42-6-2-4-8-46(42)50)48-30-34-11-19-38(20-12-34)37-17-9-33(10-18-37)29-47-43/h1-28H,29-32H2/p+2/b47-43+,48-44+.
What are the key properties of 20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene?
20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene has a molecular weight of 646.84 g/mol, XLogP of 9.54, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene is sourced from PubChem (CID 10557577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).