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

C31H27BrN4Zn — CID 164677773

IUPACzinc 18-bromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide
SMILESCc1cc(C)c(-c2c3nc(cc4ccc(cc5nc(cc6[n-]c2cc6Br)CC5(C)C)[n-]4)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C31H27BrN4.Zn/c1-17-10-18(2)29(19(3)11-17)30-25-9-8-21(34-25)12-20-6-7-22(33-20)14-28-31(4,5)16-23(35-28)13-26-24(32)15-27(30)36-26;/h6-15H,16H2,1-5H3;/q-2;+2/b20-12-,21-12-,22-14-,23-13-,26-13-,28-14-,30-25+,30-27+;
InChIKeyYSWAGZQRKDPOGG-VXCBBYBWSA-N
MW600.88 g/mol
LogP7.62
Rot. Bonds1

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

zinc 18-bromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide (PubChem CID 164677773) has the molecular formula C31H27BrN4Zn and a molecular weight of 600.88 g/mol. Its IUPAC name is zinc 18-bromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 18-bromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide
PubChem CID164677773
Molecular FormulaC31H27BrN4Zn
Molecular Weight600.88 g/mol
Exact Mass598.07
IUPAC Namezinc 18-bromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide
SMILESCc1cc(C)c(-c2c3nc(cc4ccc(cc5nc(cc6[n-]c2cc6Br)CC5(C)C)[n-]4)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C31H27BrN4.Zn/c1-17-10-18(2)29(19(3)11-17)30-25-9-8-21(34-25)12-20-6-7-22(33-20)14-28-31(4,5)16-23(35-28)13-26-24(32)15-27(30)36-26;/h6-15H,16H2,1-5H3;/q-2;+2/b20-12-,21-12-,22-14-,23-13-,26-13-,28-14-,30-25+,30-27+;
InChIKeyYSWAGZQRKDPOGG-VXCBBYBWSA-N
XLogP7.62
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.88
LogP ≤ 57.62
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 18-bromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide?
The IUPAC name of zinc 18-bromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide (CID 164677773) is zinc 18-bromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide.
What is the SMILES notation for zinc 18-bromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide?
The canonical SMILES for zinc 18-bromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide is Cc1cc(C)c(-c2c3nc(cc4ccc(cc5nc(cc6[n-]c2cc6Br)CC5(C)C)[n-]4)C=C3)c(C)c1.[Zn+2].
What is the InChIKey of zinc 18-bromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide?
The InChIKey is YSWAGZQRKDPOGG-VXCBBYBWSA-N. The full InChI is InChI=1S/C31H27BrN4.Zn/c1-17-10-18(2)29(19(3)11-17)30-25-9-8-21(34-25)12-20-6-7-22(33-20)14-28-31(4,5)16-23(35-28)13-26-24(32)15-27(30)36-26;/h6-15H,16H2,1-5H3;/q-2;+2/b20-12-,21-12-,22-14-,23-13-,26-13-,28-14-,30-25+,30-27+;.
What are the key properties of zinc 18-bromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide?
zinc 18-bromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide has a molecular weight of 600.88 g/mol, XLogP of 7.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 18-bromo-3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide is sourced from PubChem (CID 164677773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).