tetrakis(3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))

C120H112Fe2N16O16-2 — CID 173109953

IUPACtetrakis(3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))
SMILESCC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)[O-].CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)[O-].CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)[O-].CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)[O-].[Fe+3].[Fe+3]
InChIInChI=1S/4C30H30N4O4.2Fe/c4*1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;;/h4*9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38);;/q;;;;2*+3/p-8/b4*19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;;
InChIKeyNTCRLWWDAIEXME-QPMMVAQXSA-F
MW2146.00 g/mol
LogP15.41
Rot. Bonds24

About tetrakis(3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))

tetrakis(3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(iron(3+)) (PubChem CID 173109953) has the molecular formula C120H112Fe2N16O16-2 and a molecular weight of 2146.00 g/mol. Its IUPAC name is tetrakis(3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(iron(3+)).

Molecular Properties

Compound Nametetrakis(3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))
PubChem CID173109953
Molecular FormulaC120H112Fe2N16O16-2
Molecular Weight2146.00 g/mol
Exact Mass2144.72
IUPAC Nametetrakis(3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))
SMILESCC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)[O-].CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)[O-].CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)[O-].CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)[O-].[Fe+3].[Fe+3]
InChIInChI=1S/4C30H30N4O4.2Fe/c4*1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;;/h4*9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38);;/q;;;;2*+3/p-8/b4*19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;;
InChIKeyNTCRLWWDAIEXME-QPMMVAQXSA-F
XLogP15.41
TPSA550.48 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002146.00
LogP ≤ 515.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))?
The IUPAC name of tetrakis(3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(iron(3+)) (CID 173109953) is tetrakis(3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(iron(3+)).
What is the SMILES notation for tetrakis(3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))?
The canonical SMILES for tetrakis(3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(iron(3+)) is CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)[O-].CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)[O-].CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)[O-].CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)[O-].[Fe+3].[Fe+3].
What is the InChIKey of tetrakis(3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))?
The InChIKey is NTCRLWWDAIEXME-QPMMVAQXSA-F. The full InChI is InChI=1S/4C30H30N4O4.2Fe/c4*1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;;/h4*9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38);;/q;;;;2*+3/p-8/b4*19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;;.
What are the key properties of tetrakis(3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))?
tetrakis(3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(iron(3+)) has a molecular weight of 2146.00 g/mol, XLogP of 15.41, 24 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-[18-(2-carboxylatoethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(iron(3+)) is sourced from PubChem (CID 173109953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).