zinc 8,18-dibromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide

C31H26Br2N4Zn — CID 164679629

IUPACzinc 8,18-dibromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide
SMILESCc1cc(C)c(-c2c3nc(cc4[n-]c(cc5nc(cc6[n-]c2cc6Br)CC5(C)C)cc4Br)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C31H26Br2N4.Zn/c1-16-8-17(2)29(18(3)9-16)30-24-7-6-19(34-24)11-25-22(32)10-20(35-25)13-28-31(4,5)15-21(36-28)12-26-23(33)14-27(30)37-26;/h6-14H,15H2,1-5H3;/q-2;+2/b19-11-,20-13-,21-12-,25-11-,26-12-,28-13-,30-24+,30-27+;
InChIKeyKIMRGPYUKOKMEN-XUHHXLBYSA-N
MW679.78 g/mol
LogP8.38
Rot. Bonds1

About zinc 8,18-dibromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide

zinc 8,18-dibromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide (PubChem CID 164679629) has the molecular formula C31H26Br2N4Zn and a molecular weight of 679.78 g/mol. Its IUPAC name is zinc 8,18-dibromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 8,18-dibromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide
PubChem CID164679629
Molecular FormulaC31H26Br2N4Zn
Molecular Weight679.78 g/mol
Exact Mass675.98
IUPAC Namezinc 8,18-dibromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide
SMILESCc1cc(C)c(-c2c3nc(cc4[n-]c(cc5nc(cc6[n-]c2cc6Br)CC5(C)C)cc4Br)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C31H26Br2N4.Zn/c1-16-8-17(2)29(18(3)9-16)30-24-7-6-19(34-24)11-25-22(32)10-20(35-25)13-28-31(4,5)15-21(36-28)12-26-23(33)14-27(30)37-26;/h6-14H,15H2,1-5H3;/q-2;+2/b19-11-,20-13-,21-12-,25-11-,26-12-,28-13-,30-24+,30-27+;
InChIKeyKIMRGPYUKOKMEN-XUHHXLBYSA-N
XLogP8.38
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 58.38
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-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide?
The IUPAC name of zinc 8,18-dibromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide (CID 164679629) is zinc 8,18-dibromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide.
What is the SMILES notation for zinc 8,18-dibromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide?
The canonical SMILES for zinc 8,18-dibromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide is Cc1cc(C)c(-c2c3nc(cc4[n-]c(cc5nc(cc6[n-]c2cc6Br)CC5(C)C)cc4Br)C=C3)c(C)c1.[Zn+2].
What is the InChIKey of zinc 8,18-dibromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide?
The InChIKey is KIMRGPYUKOKMEN-XUHHXLBYSA-N. The full InChI is InChI=1S/C31H26Br2N4.Zn/c1-16-8-17(2)29(18(3)9-16)30-24-7-6-19(34-24)11-25-22(32)10-20(35-25)13-28-31(4,5)15-21(36-28)12-26-23(33)14-27(30)37-26;/h6-14H,15H2,1-5H3;/q-2;+2/b19-11-,20-13-,21-12-,25-11-,26-12-,28-13-,30-24+,30-27+;.
What are the key properties of zinc 8,18-dibromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide?
zinc 8,18-dibromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide has a molecular weight of 679.78 g/mol, XLogP of 8.38, 1 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-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide is sourced from PubChem (CID 164679629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).