5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)

C87H78N8O12S4 — CID 135860226

IUPAC5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c[n+](C)c4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C59H49N8.4C7H8O3S/c1-59(2)45-10-8-7-9-43(45)44-12-11-40(34-46(44)59)41-33-42(36-67(6)35-41)58-53-19-17-51(62-53)56(38-23-29-65(4)30-24-38)49-15-13-47(60-49)55(37-21-27-64(3)28-22-37)48-14-16-50(61-48)57(52-18-20-54(58)63-52)39-25-31-66(5)32-26-39;4*1-6-2-4-7(5-3-6)11(8,9)10/h7-36H,1-6H3,(H,60,61,62,63);4*2-5H,1H3,(H,8,9,10)/q+3;;;;/p-3/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-;;;;
InChIKeyRBYQNLXXCVXEQV-CUEWGJKFSA-K
MW1555.89 g/mol
LogP14.19
Rot. Bonds9

About 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)

5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate) (PubChem CID 135860226) has the molecular formula C87H78N8O12S4 and a molecular weight of 1555.89 g/mol. Its IUPAC name is 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)
PubChem CID135860226
Molecular FormulaC87H78N8O12S4
Molecular Weight1555.89 g/mol
Exact Mass1554.46
IUPAC Name5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c[n+](C)c4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C59H49N8.4C7H8O3S/c1-59(2)45-10-8-7-9-43(45)44-12-11-40(34-46(44)59)41-33-42(36-67(6)35-41)58-53-19-17-51(62-53)56(38-23-29-65(4)30-24-38)49-15-13-47(60-49)55(37-21-27-64(3)28-22-37)48-14-16-50(61-48)57(52-18-20-54(58)63-52)39-25-31-66(5)32-26-39;4*1-6-2-4-7(5-3-6)11(8,9)10/h7-36H,1-6H3,(H,60,61,62,63);4*2-5H,1H3,(H,8,9,10)/q+3;;;;/p-3/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-;;;;
InChIKeyRBYQNLXXCVXEQV-CUEWGJKFSA-K
XLogP14.19
TPSA301.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.89
LogP ≤ 514.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)?
The IUPAC name of 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate) (CID 135860226) is 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate).
What is the SMILES notation for 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)?
The canonical SMILES for 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate) is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c[n+](C)c4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)?
The InChIKey is RBYQNLXXCVXEQV-CUEWGJKFSA-K. The full InChI is InChI=1S/C59H49N8.4C7H8O3S/c1-59(2)45-10-8-7-9-43(45)44-12-11-40(34-46(44)59)41-33-42(36-67(6)35-41)58-53-19-17-51(62-53)56(38-23-29-65(4)30-24-38)49-15-13-47(60-49)55(37-21-27-64(3)28-22-37)48-14-16-50(61-48)57(52-18-20-54(58)63-52)39-25-31-66(5)32-26-39;4*1-6-2-4-7(5-3-6)11(8,9)10/h7-36H,1-6H3,(H,60,61,62,63);4*2-5H,1H3,(H,8,9,10)/q+3;;;;/p-3/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-;;;;.
What are the key properties of 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate)?
5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate) has a molecular weight of 1555.89 g/mol, XLogP of 14.19, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin;tetrakis(4-methylbenzenesulfonate) is sourced from PubChem (CID 135860226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).