7,16,25-tris(1-methylpyridin-1-ium-2-yl)-34-(1-methyl-2-pyridinylidene)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,35-nonadecaene

C56H41N12+3 — CID 136790231

About 7,16,25-tris(1-methylpyridin-1-ium-2-yl)-34-(1-methyl-2-pyridinylidene)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,35-nonadecaene

7,16,25-tris(1-methylpyridin-1-ium-2-yl)-34-(1-methyl-2-pyridinylidene)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,35-nonadecaene (PubChem CID 136790231) has the molecular formula C56H41N12+3 and a molecular weight of 882.03 g/mol. Its IUPAC name is 7,16,25-tris(1-methylpyridin-1-ium-2-yl)-34-(1-methyl-2-pyridinylidene)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,35-nonadecaene.

Molecular Properties

• Compound Name: 7,16,25-tris(1-methylpyridin-1-ium-2-yl)-34-(1-methyl-2-pyridinylidene)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,35-nonadecaene
• PubChem CID: 136790231
• Molecular Formula: C56H41N12+3
• Molecular Weight: 882.03 g/mol
• Exact Mass: 881.36
• IUPAC Name: 7,16,25-tris(1-methylpyridin-1-ium-2-yl)-34-(1-methyl-2-pyridinylidene)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,35-nonadecaene
• SMILES: CN1C=CC=CC1=c1ccc2c3[nH]/c(c2c1)=N\C1=N/C(=N\C2=N/C(=N\C4=N/C(=N\3)c3cc(-c5cccc[n+]5C)ccc34)c3cc(-c4cccc[n+]4C)ccc32)c2cc(-c3cccc[n+]3C)ccc21
• InChI: InChI=1S/C56H41N12/c1-65-25-9-5-13-45(65)33-17-21-37-41(29-33)53-57-49(37)62-54-43-31-35(47-15-7-11-27-67(47)3)19-23-39(43)51(59-54)64-56-44-32-36(48-16-8-12-28-68(48)4)20-24-40(44)52(60-56)63-55-42-30-34(46-14-6-10-26-66(46)2)18-22-38(42)50(58-55)61-53/h5-32H,1-4H3,(H,57,58,59,60,61,62,63,64)/q+3
• InChIKey: KMPNDXDVPYESOD-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 117.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.03
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,16,25-tris(1-methylpyridin-1-ium-2-yl)-34-(1-methyl-2-pyridinylidene)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,35-nonadecaene?

The IUPAC name of 7,16,25-tris(1-methylpyridin-1-ium-2-yl)-34-(1-methyl-2-pyridinylidene)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,35-nonadecaene (CID 136790231) is 7,16,25-tris(1-methylpyridin-1-ium-2-yl)-34-(1-methyl-2-pyridinylidene)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,35-nonadecaene.

What is the SMILES notation for 7,16,25-tris(1-methylpyridin-1-ium-2-yl)-34-(1-methyl-2-pyridinylidene)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,35-nonadecaene?

The canonical SMILES for 7,16,25-tris(1-methylpyridin-1-ium-2-yl)-34-(1-methyl-2-pyridinylidene)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,35-nonadecaene is CN1C=CC=CC1=c1ccc2c3[nH]/c(c2c1)=N\C1=N/C(=N\C2=N/C(=N\C4=N/C(=N\3)c3cc(-c5cccc[n+]5C)ccc34)c3cc(-c4cccc[n+]4C)ccc32)c2cc(-c3cccc[n+]3C)ccc21.

What is the InChIKey of 7,16,25-tris(1-methylpyridin-1-ium-2-yl)-34-(1-methyl-2-pyridinylidene)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,35-nonadecaene?

The InChIKey is KMPNDXDVPYESOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41N12/c1-65-25-9-5-13-45(65)33-17-21-37-41(29-33)53-57-49(37)62-54-43-31-35(47-15-7-11-27-67(47)3)19-23-39(43)51(59-54)64-56-44-32-36(48-16-8-12-28-68(48)4)20-24-40(44)52(60-56)63-55-42-30-34(46-14-6-10-26-66(46)2)18-22-38(42)50(58-55)61-53/h5-32H,1-4H3,(H,57,58,59,60,61,62,63,64)/q+3.

What are the key properties of 7,16,25-tris(1-methylpyridin-1-ium-2-yl)-34-(1-methyl-2-pyridinylidene)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,35-nonadecaene?

7,16,25-tris(1-methylpyridin-1-ium-2-yl)-34-(1-methyl-2-pyridinylidene)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,35-nonadecaene has a molecular weight of 882.03 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7,16,25-tris(1-methylpyridin-1-ium-2-yl)-34-(1-methyl-2-pyridinylidene)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,35-nonadecaene is sourced from PubChem (CID 136790231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).