25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene

C52H43N5+2 — CID 10581765

IUPAC25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene
SMILESc1cc2nc(c1)-c1ccc(cc1)C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)Cc1ccc(cc1)CNc1cc[n+](c3ccccc13)Cc1ccc-2cc1
InChIInChI=1S/C52H41N5/c1-3-10-51-45(6-1)49-28-30-56(51)35-41-20-24-43(25-21-41)47-8-5-9-48(55-47)44-26-22-42(23-27-44)36-57-31-29-50(46-7-2-4-11-52(46)57)54-34-40-18-14-38(15-19-40)32-37-12-16-39(17-13-37)33-53-49/h1-31H,32-36H2/p+2/b53-49+,54-50+
InChIKeyMSJCPFHRDPDMGR-DIWUDJCKSA-P
MW737.95 g/mol
LogP10.52
Rot. Bonds

About 25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene

25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene (PubChem CID 10581765) has the molecular formula C52H43N5+2 and a molecular weight of 737.95 g/mol. Its IUPAC name is 25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene.

Molecular Properties

Compound Name25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene
PubChem CID10581765
Molecular FormulaC52H43N5+2
Molecular Weight737.95 g/mol
Exact Mass737.35
IUPAC Name25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene
SMILESc1cc2nc(c1)-c1ccc(cc1)C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)Cc1ccc(cc1)CNc1cc[n+](c3ccccc13)Cc1ccc-2cc1
InChIInChI=1S/C52H41N5/c1-3-10-51-45(6-1)49-28-30-56(51)35-41-20-24-43(25-21-41)47-8-5-9-48(55-47)44-26-22-42(23-27-44)36-57-31-29-50(46-7-2-4-11-52(46)57)54-34-40-18-14-38(15-19-40)32-37-12-16-39(17-13-37)33-53-49/h1-31H,32-36H2/p+2/b53-49+,54-50+
InChIKeyMSJCPFHRDPDMGR-DIWUDJCKSA-P
XLogP10.52
TPSA44.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.95
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene?
The IUPAC name of 25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene (CID 10581765) is 25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene.
What is the SMILES notation for 25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene?
The canonical SMILES for 25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene is c1cc2nc(c1)-c1ccc(cc1)C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)Cc1ccc(cc1)CNc1cc[n+](c3ccccc13)Cc1ccc-2cc1.
What is the InChIKey of 25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene?
The InChIKey is MSJCPFHRDPDMGR-DIWUDJCKSA-P. The full InChI is InChI=1S/C52H41N5/c1-3-10-51-45(6-1)49-28-30-56(51)35-41-20-24-43(25-21-41)47-8-5-9-48(55-47)44-26-22-42(23-27-44)36-57-31-29-50(46-7-2-4-11-52(46)57)54-34-40-18-14-38(15-19-40)32-37-12-16-39(17-13-37)33-53-49/h1-31H,32-36H2/p+2/b53-49+,54-50+.
What are the key properties of 25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene?
25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene has a molecular weight of 737.95 g/mol, XLogP of 10.52, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 25,37,55-triaza-1,17-diazoniadecacyclo[36.6.2.23,6.212,15.217,24.227,30.232,35.17,11.018,23.039,44]heptapentaconta-1(45),3(57),4,6(56),7(55),8,10,12(54),13,15(53),17(52),18,20,22,24(51),27,29,32,34,38(46),39,41,43,47,49-pentacosaene is sourced from PubChem (CID 10581765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).