3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)

C40H38FeN4O4 — CID 5287448

IUPAC3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
SMILESC=Cc1c(C)c2cc3nc(cc4[n-]c(cc5nc(c(-c6ccccc6)c1[n-]2)C(C)C5C=C)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C.[Fe+2]
InChIInChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+2/p-2
InChIKeyODMHOWCUYFSODS-UHFFFAOYSA-L
MW694.61 g/mol
LogP8.38
Rot. Bonds9

About 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)

3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) (PubChem CID 5287448) has the molecular formula C40H38FeN4O4 and a molecular weight of 694.61 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+).

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
PubChem CID5287448
Molecular FormulaC40H38FeN4O4
Molecular Weight694.61 g/mol
Exact Mass694.22
IUPAC Name3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
SMILESC=Cc1c(C)c2cc3nc(cc4[n-]c(cc5nc(c(-c6ccccc6)c1[n-]2)C(C)C5C=C)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C.[Fe+2]
InChIInChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+2/p-2
InChIKeyODMHOWCUYFSODS-UHFFFAOYSA-L
XLogP8.38
TPSA128.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.61
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?
The IUPAC name of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) (CID 5287448) is 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+).
What is the SMILES notation for 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?
The canonical SMILES for 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) is C=Cc1c(C)c2cc3nc(cc4[n-]c(cc5nc(c(-c6ccccc6)c1[n-]2)C(C)C5C=C)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C.[Fe+2].
What is the InChIKey of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?
The InChIKey is ODMHOWCUYFSODS-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+2/p-2.
What are the key properties of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) has a molecular weight of 694.61 g/mol, XLogP of 8.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) is sourced from PubChem (CID 5287448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).