2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride

C52H41Cl4N7S — CID 135453021

IUPAC2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc(s4)c(-c4ccc5c(ccc[n+]5C)c4)c4nc(c(-c5ccc6c(ccc[n+]6C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C52H40N7S.4ClH/c1-56-27-21-33(22-28-56)49-39-11-12-41(53-39)50(37-9-17-45-35(31-37)7-5-25-58(45)3)42-14-16-44(55-42)52(38-10-18-46-36(32-38)8-6-26-59(46)4)48-20-19-47(60-48)51(43-15-13-40(49)54-43)34-23-29-57(2)30-24-34;;;;/h5-32H,1-4H3;4*1H/q+3;;;;/p-3/b50-41-,52-44-;;;;
InChIKeyDYIZWLIRIYRUBJ-IUILVXJWSA-K
MW937.83 g/mol
LogP-2.32
Rot. Bonds4

About 2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride

2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride (PubChem CID 135453021) has the molecular formula C52H41Cl4N7S and a molecular weight of 937.83 g/mol. Its IUPAC name is 2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride.

Molecular Properties

Compound Name2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride
PubChem CID135453021
Molecular FormulaC52H41Cl4N7S
Molecular Weight937.83 g/mol
Exact Mass935.19
IUPAC Name2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc(s4)c(-c4ccc5c(ccc[n+]5C)c4)c4nc(c(-c5ccc6c(ccc[n+]6C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C52H40N7S.4ClH/c1-56-27-21-33(22-28-56)49-39-11-12-41(53-39)50(37-9-17-45-35(31-37)7-5-25-58(45)3)42-14-16-44(55-42)52(38-10-18-46-36(32-38)8-6-26-59(46)4)48-20-19-47(60-48)51(43-15-13-40(49)54-43)34-23-29-57(2)30-24-34;;;;/h5-32H,1-4H3;4*1H/q+3;;;;/p-3/b50-41-,52-44-;;;;
InChIKeyDYIZWLIRIYRUBJ-IUILVXJWSA-K
XLogP-2.32
TPSA57.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500937.83
LogP ≤ 5-2.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride with MolForge

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Related Compounds

2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene
CID 10191051
5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135453156
nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135430479
chromium(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 11239564
6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene
CID 46846032
6,11,16,21-tetraphenyl-26,28-dithia-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
CID 10509030
2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen
CID 142937031
5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-bis(4-nitrophenyl)-21,23-dihydroporphyrin dichloride
CID 135474876
5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
CID 135482049
3-[15-(3-carbamoylphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzamide dichloride
CID 11967219
10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate
CID 10920254
15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 136719254

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride?
The IUPAC name of 2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride (CID 135453021) is 2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride.
What is the SMILES notation for 2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride?
The canonical SMILES for 2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc(s4)c(-c4ccc5c(ccc[n+]5C)c4)c4nc(c(-c5ccc6c(ccc[n+]6C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of 2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride?
The InChIKey is DYIZWLIRIYRUBJ-IUILVXJWSA-K. The full InChI is InChI=1S/C52H40N7S.4ClH/c1-56-27-21-33(22-28-56)49-39-11-12-41(53-39)50(37-9-17-45-35(31-37)7-5-25-58(45)3)42-14-16-44(55-42)52(38-10-18-46-36(32-38)8-6-26-59(46)4)48-20-19-47(60-48)51(43-15-13-40(49)54-43)34-23-29-57(2)30-24-34;;;;/h5-32H,1-4H3;4*1H/q+3;;;;/p-3/b50-41-,52-44-;;;;.
What are the key properties of 2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride?
2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride has a molecular weight of 937.83 g/mol, XLogP of -2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride is sourced from PubChem (CID 135453021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).