zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide

C22H16Br2N4Zn — CID 164678932

IUPACzinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide
SMILESCC1(C)Cc2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)cc5Br)C=C4)cc3Br.[Zn+2]
InChIInChI=1S/C22H16Br2N4.Zn/c1-22(2)11-16-9-20-17(23)6-14(26-20)5-12-3-4-13(25-12)8-19-18(24)7-15(27-19)10-21(22)28-16;/h3-10H,11H2,1-2H3;/q-2;+2/b12-5-,13-8-,14-5-,15-10-,16-9-,19-8-,20-9-,21-10-;
InChIKeyWEYNDTYANMGBFX-HBWOBTBJSA-N
MW561.60 g/mol
LogP5.79
Rot. Bonds

About zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide

zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide (PubChem CID 164678932) has the molecular formula C22H16Br2N4Zn and a molecular weight of 561.60 g/mol. Its IUPAC name is zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide
PubChem CID164678932
Molecular FormulaC22H16Br2N4Zn
Molecular Weight561.60 g/mol
Exact Mass557.90
IUPAC Namezinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide
SMILESCC1(C)Cc2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)cc5Br)C=C4)cc3Br.[Zn+2]
InChIInChI=1S/C22H16Br2N4.Zn/c1-22(2)11-16-9-20-17(23)6-14(26-20)5-12-3-4-13(25-12)8-19-18(24)7-15(27-19)10-21(22)28-16;/h3-10H,11H2,1-2H3;/q-2;+2/b12-5-,13-8-,14-5-,15-10-,16-9-,19-8-,20-9-,21-10-;
InChIKeyWEYNDTYANMGBFX-HBWOBTBJSA-N
XLogP5.79
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 55.79
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 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide?
The IUPAC name of zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide (CID 164678932) is zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide.
What is the SMILES notation for zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide?
The canonical SMILES for zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide is CC1(C)Cc2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)cc5Br)C=C4)cc3Br.[Zn+2].
What is the InChIKey of zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide?
The InChIKey is WEYNDTYANMGBFX-HBWOBTBJSA-N. The full InChI is InChI=1S/C22H16Br2N4.Zn/c1-22(2)11-16-9-20-17(23)6-14(26-20)5-12-3-4-13(25-12)8-19-18(24)7-15(27-19)10-21(22)28-16;/h3-10H,11H2,1-2H3;/q-2;+2/b12-5-,13-8-,14-5-,15-10-,16-9-,19-8-,20-9-,21-10-;.
What are the key properties of zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide?
zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide has a molecular weight of 561.60 g/mol, XLogP of 5.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide is sourced from PubChem (CID 164678932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).