5,14,23,32-tetrakis(1-methylpyridin-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

C56H42N12+4 — CID 153275996

IUPAC5,14,23,32-tetrakis(1-methylpyridin-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
SMILESC[n+]1ccc(-c2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(-c6cc[n+](C)cc6)c52)-c2cccc(-c5cc[n+](C)cc5)c2-4)c2cccc(-c4cc[n+](C)cc4)c32)cc1
InChIInChI=1S/C56H41N12/c1-65-25-17-33(18-26-65)37-9-5-13-41-45(37)53-57-49(41)62-54-47-39(35-21-29-67(3)30-22-35)11-7-15-43(47)51(59-54)64-56-48-40(36-23-31-68(4)32-24-36)12-8-16-44(48)52(60-56)63-55-46-38(34-19-27-66(2)28-20-34)10-6-14-42(46)50(58-55)61-53/h5-32H,1-4H3,(H,57,58,59,60,61,62,63,64)/q+3/p+1
InChIKeyMGRPSRDRBNCPPD-UHFFFAOYSA-O
MW883.04 g/mol
LogP8.84
Rot. Bonds4

About 5,14,23,32-tetrakis(1-methylpyridin-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

5,14,23,32-tetrakis(1-methylpyridin-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 153275996) has the molecular formula C56H42N12+4 and a molecular weight of 883.04 g/mol. Its IUPAC name is 5,14,23,32-tetrakis(1-methylpyridin-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 Name5,14,23,32-tetrakis(1-methylpyridin-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 CID153275996
Molecular FormulaC56H42N12+4
Molecular Weight883.04 g/mol
Exact Mass882.36
IUPAC Name5,14,23,32-tetrakis(1-methylpyridin-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
SMILESC[n+]1ccc(-c2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(-c6cc[n+](C)cc6)c52)-c2cccc(-c5cc[n+](C)cc5)c2-4)c2cccc(-c4cc[n+](C)cc4)c32)cc1
InChIInChI=1S/C56H41N12/c1-65-25-17-33(18-26-65)37-9-5-13-41-45(37)53-57-49(41)62-54-47-39(35-21-29-67(3)30-22-35)11-7-15-43(47)51(59-54)64-56-48-40(36-23-31-68(4)32-24-36)12-8-16-44(48)52(60-56)63-55-46-38(34-19-27-66(2)28-20-34)10-6-14-42(46)50(58-55)61-53/h5-32H,1-4H3,(H,57,58,59,60,61,62,63,64)/q+3/p+1
InChIKeyMGRPSRDRBNCPPD-UHFFFAOYSA-O
XLogP8.84
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.04
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,14,23,32-tetrakis(1-methylpyridin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,14,23,32-tetrakis(1-methylpyridin-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 5,14,23,32-tetrakis(1-methylpyridin-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 153275996) is 5,14,23,32-tetrakis(1-methylpyridin-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 5,14,23,32-tetrakis(1-methylpyridin-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 5,14,23,32-tetrakis(1-methylpyridin-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[n+](C)cc6)c52)-c2cccc(-c5cc[n+](C)cc5)c2-4)c2cccc(-c4cc[n+](C)cc4)c32)cc1.
What is the InChIKey of 5,14,23,32-tetrakis(1-methylpyridin-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 MGRPSRDRBNCPPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H41N12/c1-65-25-17-33(18-26-65)37-9-5-13-41-45(37)53-57-49(41)62-54-47-39(35-21-29-67(3)30-22-35)11-7-15-43(47)51(59-54)64-56-48-40(36-23-31-68(4)32-24-36)12-8-16-44(48)52(60-56)63-55-46-38(34-19-27-66(2)28-20-34)10-6-14-42(46)50(58-55)61-53/h5-32H,1-4H3,(H,57,58,59,60,61,62,63,64)/q+3/p+1.
What are the key properties of 5,14,23,32-tetrakis(1-methylpyridin-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?
5,14,23,32-tetrakis(1-methylpyridin-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 883.04 g/mol, XLogP of 8.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,23,32-tetrakis(1-methylpyridin-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 153275996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).