3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-23-id-5-yl]phenoxy]propyl-trimethylazanium;manganese(3+);pentaacetate

C60H63MnN8O11 — CID 11979768

IUPAC3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-23-id-5-yl]phenoxy]propyl-trimethylazanium;manganese(3+);pentaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CN1C=CC(=C2C3=N/C(=C(/c4ccc(OCCC[N+](C)(C)C)cc4)C4=N/C(=C(/c5cc[n+](C)cc5)c5ccc([n-]5)/C(c5cc[n+](C)cc5)=C5/C=CC2=N5)C=C4)C=C3)C=C1.[Mn+3]
InChIInChI=1S/C50H48N8O.5C2H4O2.Mn/c1-55-26-20-35(21-27-55)48-41-14-12-39(51-41)47(34-8-10-38(11-9-34)59-33-7-32-58(4,5)6)40-13-15-42(52-40)49(36-22-28-56(2)29-23-36)44-17-19-46(54-44)50(45-18-16-43(48)53-45)37-24-30-57(3)31-25-37;5*1-2(3)4;/h8-31H,7,32-33H2,1-6H3;5*1H3,(H,3,4);/q+2;;;;;;+3/p-5
InChIKeyBZFYNIOYVIIEJJ-UHFFFAOYSA-I
MW1127.15 g/mol
LogP0.79
Rot. Bonds8

About 3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-23-id-5-yl]phenoxy]propyl-trimethylazanium;manganese(3+);pentaacetate

3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-23-id-5-yl]phenoxy]propyl-trimethylazanium;manganese(3+);pentaacetate (PubChem CID 11979768) has the molecular formula C60H63MnN8O11 and a molecular weight of 1127.15 g/mol. Its IUPAC name is 3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-23-id-5-yl]phenoxy]propyl-trimethylazanium;manganese(3+);pentaacetate.

Molecular Properties

Compound Name3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-23-id-5-yl]phenoxy]propyl-trimethylazanium;manganese(3+);pentaacetate
PubChem CID11979768
Molecular FormulaC60H63MnN8O11
Molecular Weight1127.15 g/mol
Exact Mass1126.40
IUPAC Name3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-23-id-5-yl]phenoxy]propyl-trimethylazanium;manganese(3+);pentaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CN1C=CC(=C2C3=N/C(=C(/c4ccc(OCCC[N+](C)(C)C)cc4)C4=N/C(=C(/c5cc[n+](C)cc5)c5ccc([n-]5)/C(c5cc[n+](C)cc5)=C5/C=CC2=N5)C=C4)C=C3)C=C1.[Mn+3]
InChIInChI=1S/C50H48N8O.5C2H4O2.Mn/c1-55-26-20-35(21-27-55)48-41-14-12-39(51-41)47(34-8-10-38(11-9-34)59-33-7-32-58(4,5)6)40-13-15-42(52-40)49(36-22-28-56(2)29-23-36)44-17-19-46(54-44)50(45-18-16-43(48)53-45)37-24-30-57(3)31-25-37;5*1-2(3)4;/h8-31H,7,32-33H2,1-6H3;5*1H3,(H,3,4);/q+2;;;;;;+3/p-5
InChIKeyBZFYNIOYVIIEJJ-UHFFFAOYSA-I
XLogP0.79
TPSA272.06 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.15
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-23-id-5-yl]phenoxy]propyl-trimethylazanium;manganese(3+);pentaacetate?
The IUPAC name of 3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-23-id-5-yl]phenoxy]propyl-trimethylazanium;manganese(3+);pentaacetate (CID 11979768) is 3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-23-id-5-yl]phenoxy]propyl-trimethylazanium;manganese(3+);pentaacetate.
What is the SMILES notation for 3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-23-id-5-yl]phenoxy]propyl-trimethylazanium;manganese(3+);pentaacetate?
The canonical SMILES for 3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-23-id-5-yl]phenoxy]propyl-trimethylazanium;manganese(3+);pentaacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CN1C=CC(=C2C3=N/C(=C(/c4ccc(OCCC[N+](C)(C)C)cc4)C4=N/C(=C(/c5cc[n+](C)cc5)c5ccc([n-]5)/C(c5cc[n+](C)cc5)=C5/C=CC2=N5)C=C4)C=C3)C=C1.[Mn+3].
What is the InChIKey of 3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-23-id-5-yl]phenoxy]propyl-trimethylazanium;manganese(3+);pentaacetate?
The InChIKey is BZFYNIOYVIIEJJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C50H48N8O.5C2H4O2.Mn/c1-55-26-20-35(21-27-55)48-41-14-12-39(51-41)47(34-8-10-38(11-9-34)59-33-7-32-58(4,5)6)40-13-15-42(52-40)49(36-22-28-56(2)29-23-36)44-17-19-46(54-44)50(45-18-16-43(48)53-45)37-24-30-57(3)31-25-37;5*1-2(3)4;/h8-31H,7,32-33H2,1-6H3;5*1H3,(H,3,4);/q+2;;;;;;+3/p-5.
What are the key properties of 3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-23-id-5-yl]phenoxy]propyl-trimethylazanium;manganese(3+);pentaacetate?
3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-23-id-5-yl]phenoxy]propyl-trimethylazanium;manganese(3+);pentaacetate has a molecular weight of 1127.15 g/mol, XLogP of 0.79, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[10,15-bis(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-23-id-5-yl]phenoxy]propyl-trimethylazanium;manganese(3+);pentaacetate is sourced from PubChem (CID 11979768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).