zinc;carbanide;cyclopentane;5-(4-cyclopentylphenyl)-15-methylsulfanyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide;iron(2+)

C57H62FeN4SZn — CID 162295005

IUPACzinc;carbanide;cyclopentane;5-(4-cyclopentylphenyl)-15-methylsulfanyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide;iron(2+)
SMILESC1CCCC1.CSc1c2nc(c(-c3c(C)cc(C)cc3C)c3ccc([n-]3)c(-c3ccc(C4CCCC4)cc3)c3nc(c(-c4c(C)cc(C)cc4C)c4ccc1[n-]4)C=C3)C=C2.[CH3-].[CH3-].[Fe+2].[Zn+2]
InChIInChI=1S/C50H46N4S.C5H10.2CH3.Fe.Zn/c1-28-24-30(3)45(31(4)25-28)48-39-18-16-37(51-39)47(36-14-12-35(13-15-36)34-10-8-9-11-34)38-17-19-40(52-38)49(46-32(5)26-29(2)27-33(46)6)42-21-23-44(54-42)50(55-7)43-22-20-41(48)53-43;1-2-4-5-3-1;;;;/h12-27,34H,8-11H2,1-7H3;1-5H2;2*1H3;;/q-2;;2*-1;2*+2/b47-37-,47-38-,48-39+,48-41+,49-40+,49-42+,50-43+,50-44+;;;;;
InChIKeyPQGFCTXQCYCALW-IJPVZTEMSA-N
MW956.45 g/mol
LogP15.99
Rot. Bonds5

About zinc;carbanide;cyclopentane;5-(4-cyclopentylphenyl)-15-methylsulfanyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide;iron(2+)

zinc;carbanide;cyclopentane;5-(4-cyclopentylphenyl)-15-methylsulfanyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide;iron(2+) (PubChem CID 162295005) has the molecular formula C57H62FeN4SZn and a molecular weight of 956.45 g/mol. Its IUPAC name is zinc;carbanide;cyclopentane;5-(4-cyclopentylphenyl)-15-methylsulfanyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide;iron(2+).

Molecular Properties

Compound Namezinc;carbanide;cyclopentane;5-(4-cyclopentylphenyl)-15-methylsulfanyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide;iron(2+)
PubChem CID162295005
Molecular FormulaC57H62FeN4SZn
Molecular Weight956.45 g/mol
Exact Mass954.33
IUPAC Namezinc;carbanide;cyclopentane;5-(4-cyclopentylphenyl)-15-methylsulfanyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide;iron(2+)
SMILESC1CCCC1.CSc1c2nc(c(-c3c(C)cc(C)cc3C)c3ccc([n-]3)c(-c3ccc(C4CCCC4)cc3)c3nc(c(-c4c(C)cc(C)cc4C)c4ccc1[n-]4)C=C3)C=C2.[CH3-].[CH3-].[Fe+2].[Zn+2]
InChIInChI=1S/C50H46N4S.C5H10.2CH3.Fe.Zn/c1-28-24-30(3)45(31(4)25-28)48-39-18-16-37(51-39)47(36-14-12-35(13-15-36)34-10-8-9-11-34)38-17-19-40(52-38)49(46-32(5)26-29(2)27-33(46)6)42-21-23-44(54-42)50(55-7)43-22-20-41(48)53-43;1-2-4-5-3-1;;;;/h12-27,34H,8-11H2,1-7H3;1-5H2;2*1H3;;/q-2;;2*-1;2*+2/b47-37-,47-38-,48-39+,48-41+,49-40+,49-42+,50-43+,50-44+;;;;;
InChIKeyPQGFCTXQCYCALW-IJPVZTEMSA-N
XLogP15.99
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.45
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;carbanide;cyclopentane;5-(4-cyclopentylphenyl)-15-methylsulfanyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide;iron(2+)?
The IUPAC name of zinc;carbanide;cyclopentane;5-(4-cyclopentylphenyl)-15-methylsulfanyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide;iron(2+) (CID 162295005) is zinc;carbanide;cyclopentane;5-(4-cyclopentylphenyl)-15-methylsulfanyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide;iron(2+).
What is the SMILES notation for zinc;carbanide;cyclopentane;5-(4-cyclopentylphenyl)-15-methylsulfanyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide;iron(2+)?
The canonical SMILES for zinc;carbanide;cyclopentane;5-(4-cyclopentylphenyl)-15-methylsulfanyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide;iron(2+) is C1CCCC1.CSc1c2nc(c(-c3c(C)cc(C)cc3C)c3ccc([n-]3)c(-c3ccc(C4CCCC4)cc3)c3nc(c(-c4c(C)cc(C)cc4C)c4ccc1[n-]4)C=C3)C=C2.[CH3-].[CH3-].[Fe+2].[Zn+2].
What is the InChIKey of zinc;carbanide;cyclopentane;5-(4-cyclopentylphenyl)-15-methylsulfanyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide;iron(2+)?
The InChIKey is PQGFCTXQCYCALW-IJPVZTEMSA-N. The full InChI is InChI=1S/C50H46N4S.C5H10.2CH3.Fe.Zn/c1-28-24-30(3)45(31(4)25-28)48-39-18-16-37(51-39)47(36-14-12-35(13-15-36)34-10-8-9-11-34)38-17-19-40(52-38)49(46-32(5)26-29(2)27-33(46)6)42-21-23-44(54-42)50(55-7)43-22-20-41(48)53-43;1-2-4-5-3-1;;;;/h12-27,34H,8-11H2,1-7H3;1-5H2;2*1H3;;/q-2;;2*-1;2*+2/b47-37-,47-38-,48-39+,48-41+,49-40+,49-42+,50-43+,50-44+;;;;;.
What are the key properties of zinc;carbanide;cyclopentane;5-(4-cyclopentylphenyl)-15-methylsulfanyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide;iron(2+)?
zinc;carbanide;cyclopentane;5-(4-cyclopentylphenyl)-15-methylsulfanyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide;iron(2+) has a molecular weight of 956.45 g/mol, XLogP of 15.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;carbanide;cyclopentane;5-(4-cyclopentylphenyl)-15-methylsulfanyl-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide;iron(2+) is sourced from PubChem (CID 162295005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).