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

C57H46N7O9S3+3 — CID 136851770

IUPAC4-[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
SMILESCN1C=CC(=C2C=CN(CCC[n+]3ccc(/C4=C5\C=CC(=N5)/C(c5ccc(S(=O)(=O)O)cc5)=C5/C=CC(=[NH+]5)/C(c5ccc(S(=O)(=O)O)cc5)=C5/C=CC(=[NH+]5)/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+3/b54-46-,54-47-,55-48-,55-50-,56-49-,56-51-,57-52-,57-53-
InChIKeyVDEQJXMUNPPTAS-RXISYZRNSA-Q
MW1069.24 g/mol
LogP4.88
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-21,22-diium-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-21,22-diium-5-yl]benzenesulfonic acid (PubChem CID 136851770) has the molecular formula C57H46N7O9S3+3 and a molecular weight of 1069.24 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-21,22-diium-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-21,22-diium-5-yl]benzenesulfonic acid
PubChem CID136851770
Molecular FormulaC57H46N7O9S3+3
Molecular Weight1069.24 g/mol
Exact Mass1068.25
IUPAC Name4-[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
SMILESCN1C=CC(=C2C=CN(CCC[n+]3ccc(/C4=C5\C=CC(=N5)/C(c5ccc(S(=O)(=O)O)cc5)=C5/C=CC(=[NH+]5)/C(c5ccc(S(=O)(=O)O)cc5)=C5/C=CC(=[NH+]5)/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+3/b54-46-,54-47-,55-48-,55-50-,56-49-,56-51-,57-52-,57-53-
InChIKeyVDEQJXMUNPPTAS-RXISYZRNSA-Q
XLogP4.88
TPSA226.13 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001069.24
LogP ≤ 54.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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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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-21,22-diium-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-21,22-diium-5-yl]benzenesulfonic acid (CID 136851770) is 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.
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-21,22-diium-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-21,22-diium-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(=[NH+]5)/C(c5ccc(S(=O)(=O)O)cc5)=C5/C=CC(=[NH+]5)/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-21,22-diium-5-yl]benzenesulfonic acid?
The InChIKey is VDEQJXMUNPPTAS-RXISYZRNSA-Q. 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+3/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-21,22-diium-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-21,22-diium-5-yl]benzenesulfonic acid has a molecular weight of 1069.24 g/mol, XLogP of 4.88, 11 rotatable bonds, 5 hydrogen bond donors, and 10 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-21,22-diium-5-yl]benzenesulfonic acid is sourced from PubChem (CID 136851770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).