iron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate

C80H44FeN4O20-7 — CID 139249656

IUPACiron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate
SMILESO=C([O-])c1cc(COc2ccc(-c3c4nc(c(-c5ccc(OCc6cc(C(=O)[O-])cc(C(=O)[O-])c6)cc5)c5ccc([n-]5)c(-c5ccc(OCc6cc(C(=O)[O-])cc(C(=O)[O-])c6)cc5)c5nc(c(-c6ccc(OCc7cc(C(=O)[O-])cc(C(=O)[O-])c7)cc6)c6ccc3[n-]6)C=C5)C=C4)cc2)cc(C(=O)[O-])c1.[Fe+3]
InChIInChI=1S/C80H54N4O20.Fe/c85-73(86)49-25-41(26-50(33-49)74(87)88)37-101-57-9-1-45(2-10-57)69-61-17-19-63(81-61)70(46-3-11-58(12-4-46)102-38-42-27-51(75(89)90)34-52(28-42)76(91)92)65-21-23-67(83-65)72(48-7-15-60(16-8-48)104-40-44-31-55(79(97)98)36-56(32-44)80(99)100)68-24-22-66(84-68)71(64-20-18-62(69)82-64)47-5-13-59(14-6-47)103-39-43-29-53(77(93)94)35-54(30-43)78(95)96;/h1-36H,37-40H2,(H10,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100);/q;+3/p-10/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-;
InChIKeyPDHDEEUWUUETEL-YHWFFDSRSA-D
MW1437.08 g/mol
LogP3.80
Rot. Bonds24

About iron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate

iron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate (PubChem CID 139249656) has the molecular formula C80H44FeN4O20-7 and a molecular weight of 1437.08 g/mol. Its IUPAC name is iron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Nameiron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate
PubChem CID139249656
Molecular FormulaC80H44FeN4O20-7
Molecular Weight1437.08 g/mol
Exact Mass1436.19
IUPAC Nameiron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate
SMILESO=C([O-])c1cc(COc2ccc(-c3c4nc(c(-c5ccc(OCc6cc(C(=O)[O-])cc(C(=O)[O-])c6)cc5)c5ccc([n-]5)c(-c5ccc(OCc6cc(C(=O)[O-])cc(C(=O)[O-])c6)cc5)c5nc(c(-c6ccc(OCc7cc(C(=O)[O-])cc(C(=O)[O-])c7)cc6)c6ccc3[n-]6)C=C5)C=C4)cc2)cc(C(=O)[O-])c1.[Fe+3]
InChIInChI=1S/C80H54N4O20.Fe/c85-73(86)49-25-41(26-50(33-49)74(87)88)37-101-57-9-1-45(2-10-57)69-61-17-19-63(81-61)70(46-3-11-58(12-4-46)102-38-42-27-51(75(89)90)34-52(28-42)76(91)92)65-21-23-67(83-65)72(48-7-15-60(16-8-48)104-40-44-31-55(79(97)98)36-56(32-44)80(99)100)68-24-22-66(84-68)71(64-20-18-62(69)82-64)47-5-13-59(14-6-47)103-39-43-29-53(77(93)94)35-54(30-43)78(95)96;/h1-36H,37-40H2,(H10,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100);/q;+3/p-10/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-;
InChIKeyPDHDEEUWUUETEL-YHWFFDSRSA-D
XLogP3.80
TPSA411.94 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001437.08
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze iron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of iron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate?
The IUPAC name of iron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate (CID 139249656) is iron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for iron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate?
The canonical SMILES for iron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate is O=C([O-])c1cc(COc2ccc(-c3c4nc(c(-c5ccc(OCc6cc(C(=O)[O-])cc(C(=O)[O-])c6)cc5)c5ccc([n-]5)c(-c5ccc(OCc6cc(C(=O)[O-])cc(C(=O)[O-])c6)cc5)c5nc(c(-c6ccc(OCc7cc(C(=O)[O-])cc(C(=O)[O-])c7)cc6)c6ccc3[n-]6)C=C5)C=C4)cc2)cc(C(=O)[O-])c1.[Fe+3].
What is the InChIKey of iron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate?
The InChIKey is PDHDEEUWUUETEL-YHWFFDSRSA-D. The full InChI is InChI=1S/C80H54N4O20.Fe/c85-73(86)49-25-41(26-50(33-49)74(87)88)37-101-57-9-1-45(2-10-57)69-61-17-19-63(81-61)70(46-3-11-58(12-4-46)102-38-42-27-51(75(89)90)34-52(28-42)76(91)92)65-21-23-67(83-65)72(48-7-15-60(16-8-48)104-40-44-31-55(79(97)98)36-56(32-44)80(99)100)68-24-22-66(84-68)71(64-20-18-62(69)82-64)47-5-13-59(14-6-47)103-39-43-29-53(77(93)94)35-54(30-43)78(95)96;/h1-36H,37-40H2,(H10,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100);/q;+3/p-10/b69-61-,69-62-,70-63-,70-65-,71-64-,71-66-,72-67-,72-68-;.
What are the key properties of iron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate?
iron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate has a molecular weight of 1437.08 g/mol, XLogP of 3.80, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);5-[[4-[10,15,20-tris[4-[(3,5-dicarboxylatophenyl)methoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]methyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 139249656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).