5,14,32-tris(1-methylpyridin-1-ium-4-yl)-23-pyridin-1-ium-4-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene

C55H40N12+4 — CID 142351990

About 5,14,32-tris(1-methylpyridin-1-ium-4-yl)-23-pyridin-1-ium-4-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene

5,14,32-tris(1-methylpyridin-1-ium-4-yl)-23-pyridin-1-ium-4-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene (PubChem CID 142351990) has the molecular formula C55H40N12+4 and a molecular weight of 869.01 g/mol. Its IUPAC name is 5,14,32-tris(1-methylpyridin-1-ium-4-yl)-23-pyridin-1-ium-4-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 5,14,32-tris(1-methylpyridin-1-ium-4-yl)-23-pyridin-1-ium-4-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene
• PubChem CID: 142351990
• Molecular Formula: C55H40N12+4
• Molecular Weight: 869.01 g/mol
• Exact Mass: 868.35
• IUPAC Name: 5,14,32-tris(1-methylpyridin-1-ium-4-yl)-23-pyridin-1-ium-4-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene
• SMILES: C[n+]1ccc(-c2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(-c6cc[nH+]cc6)c52)-c2cccc(-c5cc[n+](C)cc5)c2-4)c2cccc(-c4cc[n+](C)cc4)c32)cc1
• InChI: InChI=1S/C55H38N12/c1-65-26-18-33(19-27-65)37-9-5-13-41-45(37)54-60-49(41)58-52-44-36(32-16-24-56-25-17-32)8-4-12-40(44)48(57-52)59-53-46-38(34-20-28-66(2)29-21-34)10-6-14-42(46)50(61-53)63-55-47-39(35-22-30-67(3)31-23-35)11-7-15-43(47)51(62-54)64-55/h4-31H,1-3H3,(H,57,58,59,60,61,62,63,64)/q+2/p+2
• InChIKey: CRQUHUIXGJQDCL-UHFFFAOYSA-P
• XLogP: 8.82
• TPSA: 134.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.01
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,14,32-tris(1-methylpyridin-1-ium-4-yl)-23-pyridin-1-ium-4-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 5,14,32-tris(1-methylpyridin-1-ium-4-yl)-23-pyridin-1-ium-4-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene (CID 142351990) is 5,14,32-tris(1-methylpyridin-1-ium-4-yl)-23-pyridin-1-ium-4-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for 5,14,32-tris(1-methylpyridin-1-ium-4-yl)-23-pyridin-1-ium-4-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 5,14,32-tris(1-methylpyridin-1-ium-4-yl)-23-pyridin-1-ium-4-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene is C[n+]1ccc(-c2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(-c6cc[nH+]cc6)c52)-c2cccc(-c5cc[n+](C)cc5)c2-4)c2cccc(-c4cc[n+](C)cc4)c32)cc1.

What is the InChIKey of 5,14,32-tris(1-methylpyridin-1-ium-4-yl)-23-pyridin-1-ium-4-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene?

The InChIKey is CRQUHUIXGJQDCL-UHFFFAOYSA-P. The full InChI is InChI=1S/C55H38N12/c1-65-26-18-33(19-27-65)37-9-5-13-41-45(37)54-60-49(41)58-52-44-36(32-16-24-56-25-17-32)8-4-12-40(44)48(57-52)59-53-46-38(34-20-28-66(2)29-21-34)10-6-14-42(46)50(61-53)63-55-47-39(35-22-30-67(3)31-23-35)11-7-15-43(47)51(62-54)64-55/h4-31H,1-3H3,(H,57,58,59,60,61,62,63,64)/q+2/p+2.

What are the key properties of 5,14,32-tris(1-methylpyridin-1-ium-4-yl)-23-pyridin-1-ium-4-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene?

5,14,32-tris(1-methylpyridin-1-ium-4-yl)-23-pyridin-1-ium-4-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene has a molecular weight of 869.01 g/mol, XLogP of 8.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14,32-tris(1-methylpyridin-1-ium-4-yl)-23-pyridin-1-ium-4-yl-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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 142351990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).