4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid

C57H44N7O9S3+ — CID 100952737

IUPAC4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid
SMILESCN1C=CC(=C2C=CN(CCC[n+]3ccc(/C4=C5\C=CC(=N5)/C(c5ccc(S(=O)(=O)O)cc5)=C5/C=CC(=N5)/C(c5ccc(S(=O)(=O)O)cc5)=C5/C=CC(=N5)/C(c5ccc(S(=O)(=O)O)cc5)=C5/C=CC4=N5)cc3)C=C2)C=C1
InChIInChI=1S/C57H43N7O9S3/c1-62-31-23-37(24-32-62)38-25-33-63(34-26-38)29-2-30-64-35-27-42(28-36-64)57-52-21-19-50(60-52)55(40-5-11-44(12-6-40)75(68,69)70)48-17-15-46(58-48)54(39-3-9-43(10-4-39)74(65,66)67)47-16-18-49(59-47)56(51-20-22-53(57)61-51)41-7-13-45(14-8-41)76(71,72)73/h3-28,31-36H,2,29-30H2,1H3,(H2-,65,66,67,68,69,70,71,72,73)/p+1/b54-46-,54-47-,55-48-,55-50-,56-49-,56-51-,57-52-,57-53-
InChIKeyVDEQJXMUNPPTAS-RXISYZRNSA-O
MW1067.22 g/mol
LogP8.72
Rot. Bonds11

About 4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid

4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid (PubChem CID 100952737) has the molecular formula C57H44N7O9S3+ and a molecular weight of 1067.22 g/mol. Its IUPAC name is 4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid
PubChem CID100952737
Molecular FormulaC57H44N7O9S3+
Molecular Weight1067.22 g/mol
Exact Mass1066.24
IUPAC Name4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid
SMILESCN1C=CC(=C2C=CN(CCC[n+]3ccc(/C4=C5\C=CC(=N5)/C(c5ccc(S(=O)(=O)O)cc5)=C5/C=CC(=N5)/C(c5ccc(S(=O)(=O)O)cc5)=C5/C=CC(=N5)/C(c5ccc(S(=O)(=O)O)cc5)=C5/C=CC4=N5)cc3)C=C2)C=C1
InChIInChI=1S/C57H43N7O9S3/c1-62-31-23-37(24-32-62)38-25-33-63(34-26-38)29-2-30-64-35-27-42(28-36-64)57-52-21-19-50(60-52)55(40-5-11-44(12-6-40)75(68,69)70)48-17-15-46(58-48)54(39-3-9-43(10-4-39)74(65,66)67)47-16-18-49(59-47)56(51-20-22-53(57)61-51)41-7-13-45(14-8-41)76(71,72)73/h3-28,31-36H,2,29-30H2,1H3,(H2-,65,66,67,68,69,70,71,72,73)/p+1/b54-46-,54-47-,55-48-,55-50-,56-49-,56-51-,57-52-,57-53-
InChIKeyVDEQJXMUNPPTAS-RXISYZRNSA-O
XLogP8.72
TPSA222.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.22
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-21,22-diium-5-yl]benzenesulfonic acid
CID 136851770
3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid
CID 136801123
4-[10,15,20-tris(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid;zinc
CID 135223171
3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]-N-[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]propanamide
CID 101025449
iron(2+);5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide
CID 25200058
5,10,15-tris(4-methylphenyl)-20-[1-[5-[4-(1-octadecyl-4-pyridinylidene)-1-pyridinyl]pentyl]pyridin-1-ium-3-yl]porphyrin-22,23-diium
CID 102069197
5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin
CID 102595040
tin(4+);4-[10,15,20-tris(4-sulfonatophenyl)porphyrin-5-yl]benzenesulfonate
CID 87529798
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide
CID 135803960
4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 177398469
N-[3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)-23H-porphyrin-5-yl]phenoxy]propyl]-6-(9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanamide
CID 137095461
(4-methylphenyl)-bis(4-sulfophenyl)-[2-[4-[1-[2-tris(4-sulfophenyl)phosphaniumylethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]phosphanium
CID 135299603

Frequently Asked Questions

What is the IUPAC name of 4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid?
The IUPAC name of 4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid (CID 100952737) is 4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid?
The canonical SMILES for 4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid is CN1C=CC(=C2C=CN(CCC[n+]3ccc(/C4=C5\C=CC(=N5)/C(c5ccc(S(=O)(=O)O)cc5)=C5/C=CC(=N5)/C(c5ccc(S(=O)(=O)O)cc5)=C5/C=CC(=N5)/C(c5ccc(S(=O)(=O)O)cc5)=C5/C=CC4=N5)cc3)C=C2)C=C1.
What is the InChIKey of 4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid?
The InChIKey is VDEQJXMUNPPTAS-RXISYZRNSA-O. The full InChI is InChI=1S/C57H43N7O9S3/c1-62-31-23-37(24-32-62)38-25-33-63(34-26-38)29-2-30-64-35-27-42(28-36-64)57-52-21-19-50(60-52)55(40-5-11-44(12-6-40)75(68,69)70)48-17-15-46(58-48)54(39-3-9-43(10-4-39)74(65,66)67)47-16-18-49(59-47)56(51-20-22-53(57)61-51)41-7-13-45(14-8-41)76(71,72)73/h3-28,31-36H,2,29-30H2,1H3,(H2-,65,66,67,68,69,70,71,72,73)/p+1/b54-46-,54-47-,55-48-,55-50-,56-49-,56-51-,57-52-,57-53-.
What are the key properties of 4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid?
4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid has a molecular weight of 1067.22 g/mol, XLogP of 8.72, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-[1-[3-[4-(1-methyl-4-pyridinylidene)-1-pyridinyl]propyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)porphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 100952737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).