zinc 15-(4-bromophenyl)-3,3-dimethyl-2H-porphyrin-22,24-diide

C28H21BrN4Zn — CID 165406336

IUPACzinc 15-(4-bromophenyl)-3,3-dimethyl-2H-porphyrin-22,24-diide
SMILESCC1(C)Cc2cc3ccc([n-]3)c(-c3ccc(Br)cc3)c3nc(cc4ccc(cc1n2)[n-]4)C=C3.[Zn+2]
InChIInChI=1S/C28H21BrN4.Zn/c1-28(2)16-23-14-21-10-12-25(32-21)27(17-3-5-18(29)6-4-17)24-11-9-20(31-24)13-19-7-8-22(30-19)15-26(28)33-23;/h3-15H,16H2,1-2H3;/q-2;+2/b19-13-,20-13-,21-14-,22-15-,23-14-,26-15-,27-24-,27-25-;
InChIKeyBGOXCMJKMMZNCF-HHGXFLORSA-N
MW558.80 g/mol
LogP6.69
Rot. Bonds1

About zinc 15-(4-bromophenyl)-3,3-dimethyl-2H-porphyrin-22,24-diide

zinc 15-(4-bromophenyl)-3,3-dimethyl-2H-porphyrin-22,24-diide (PubChem CID 165406336) has the molecular formula C28H21BrN4Zn and a molecular weight of 558.80 g/mol. Its IUPAC name is zinc 15-(4-bromophenyl)-3,3-dimethyl-2H-porphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 15-(4-bromophenyl)-3,3-dimethyl-2H-porphyrin-22,24-diide
PubChem CID165406336
Molecular FormulaC28H21BrN4Zn
Molecular Weight558.80 g/mol
Exact Mass556.02
IUPAC Namezinc 15-(4-bromophenyl)-3,3-dimethyl-2H-porphyrin-22,24-diide
SMILESCC1(C)Cc2cc3ccc([n-]3)c(-c3ccc(Br)cc3)c3nc(cc4ccc(cc1n2)[n-]4)C=C3.[Zn+2]
InChIInChI=1S/C28H21BrN4.Zn/c1-28(2)16-23-14-21-10-12-25(32-21)27(17-3-5-18(29)6-4-17)24-11-9-20(31-24)13-19-7-8-22(30-19)15-26(28)33-23;/h3-15H,16H2,1-2H3;/q-2;+2/b19-13-,20-13-,21-14-,22-15-,23-14-,26-15-,27-24-,27-25-;
InChIKeyBGOXCMJKMMZNCF-HHGXFLORSA-N
XLogP6.69
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 56.69
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 15-(4-bromophenyl)-3,3-dimethyl-2H-porphyrin-22,24-diide?
The IUPAC name of zinc 15-(4-bromophenyl)-3,3-dimethyl-2H-porphyrin-22,24-diide (CID 165406336) is zinc 15-(4-bromophenyl)-3,3-dimethyl-2H-porphyrin-22,24-diide.
What is the SMILES notation for zinc 15-(4-bromophenyl)-3,3-dimethyl-2H-porphyrin-22,24-diide?
The canonical SMILES for zinc 15-(4-bromophenyl)-3,3-dimethyl-2H-porphyrin-22,24-diide is CC1(C)Cc2cc3ccc([n-]3)c(-c3ccc(Br)cc3)c3nc(cc4ccc(cc1n2)[n-]4)C=C3.[Zn+2].
What is the InChIKey of zinc 15-(4-bromophenyl)-3,3-dimethyl-2H-porphyrin-22,24-diide?
The InChIKey is BGOXCMJKMMZNCF-HHGXFLORSA-N. The full InChI is InChI=1S/C28H21BrN4.Zn/c1-28(2)16-23-14-21-10-12-25(32-21)27(17-3-5-18(29)6-4-17)24-11-9-20(31-24)13-19-7-8-22(30-19)15-26(28)33-23;/h3-15H,16H2,1-2H3;/q-2;+2/b19-13-,20-13-,21-14-,22-15-,23-14-,26-15-,27-24-,27-25-;.
What are the key properties of zinc 15-(4-bromophenyl)-3,3-dimethyl-2H-porphyrin-22,24-diide?
zinc 15-(4-bromophenyl)-3,3-dimethyl-2H-porphyrin-22,24-diide has a molecular weight of 558.80 g/mol, XLogP of 6.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 15-(4-bromophenyl)-3,3-dimethyl-2H-porphyrin-22,24-diide is sourced from PubChem (CID 165406336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).