zinc 3,3-dimethyl-2H-porphyrin-22,24-diide

C22H18N4Zn — CID 164678198

IUPACzinc 3,3-dimethyl-2H-porphyrin-22,24-diide
SMILESCC1(C)Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[n-]5)C=C4)[n-]3.[Zn+2]
InChIInChI=1S/C22H18N4.Zn/c1-22(2)13-20-11-18-6-5-16(24-18)9-14-3-4-15(23-14)10-17-7-8-19(25-17)12-21(22)26-20;/h3-12H,13H2,1-2H3;/q-2;+2/b14-9-,15-10-,16-9-,17-10-,18-11-,19-12-,20-11-,21-12-;
InChIKeyJDJNKLDTRLHIOU-NYKIHJFWSA-N
MW403.80 g/mol
LogP4.26
Rot. Bonds

About zinc 3,3-dimethyl-2H-porphyrin-22,24-diide

zinc 3,3-dimethyl-2H-porphyrin-22,24-diide (PubChem CID 164678198) has the molecular formula C22H18N4Zn and a molecular weight of 403.80 g/mol. Its IUPAC name is zinc 3,3-dimethyl-2H-porphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 3,3-dimethyl-2H-porphyrin-22,24-diide
PubChem CID164678198
Molecular FormulaC22H18N4Zn
Molecular Weight403.80 g/mol
Exact Mass402.08
IUPAC Namezinc 3,3-dimethyl-2H-porphyrin-22,24-diide
SMILESCC1(C)Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[n-]5)C=C4)[n-]3.[Zn+2]
InChIInChI=1S/C22H18N4.Zn/c1-22(2)13-20-11-18-6-5-16(24-18)9-14-3-4-15(23-14)10-17-7-8-19(25-17)12-21(22)26-20;/h3-12H,13H2,1-2H3;/q-2;+2/b14-9-,15-10-,16-9-,17-10-,18-11-,19-12-,20-11-,21-12-;
InChIKeyJDJNKLDTRLHIOU-NYKIHJFWSA-N
XLogP4.26
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 zinc 3,3-dimethyl-2H-porphyrin-22,24-diide?
The IUPAC name of zinc 3,3-dimethyl-2H-porphyrin-22,24-diide (CID 164678198) is zinc 3,3-dimethyl-2H-porphyrin-22,24-diide.
What is the SMILES notation for zinc 3,3-dimethyl-2H-porphyrin-22,24-diide?
The canonical SMILES for zinc 3,3-dimethyl-2H-porphyrin-22,24-diide is CC1(C)Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[n-]5)C=C4)[n-]3.[Zn+2].
What is the InChIKey of zinc 3,3-dimethyl-2H-porphyrin-22,24-diide?
The InChIKey is JDJNKLDTRLHIOU-NYKIHJFWSA-N. The full InChI is InChI=1S/C22H18N4.Zn/c1-22(2)13-20-11-18-6-5-16(24-18)9-14-3-4-15(23-14)10-17-7-8-19(25-17)12-21(22)26-20;/h3-12H,13H2,1-2H3;/q-2;+2/b14-9-,15-10-,16-9-,17-10-,18-11-,19-12-,20-11-,21-12-;.
What are the key properties of zinc 3,3-dimethyl-2H-porphyrin-22,24-diide?
zinc 3,3-dimethyl-2H-porphyrin-22,24-diide has a molecular weight of 403.80 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3,3-dimethyl-2H-porphyrin-22,24-diide is sourced from PubChem (CID 164678198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).