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

C31H28N4Zn — CID 164676402

IUPACzinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide
SMILESCc1cc(C)c(-c2c3nc(cc4ccc(cc5nc(cc6ccc2[n-]6)CC5(C)C)[n-]4)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C31H28N4.Zn/c1-18-12-19(2)29(20(3)13-18)30-26-10-8-22(33-26)14-21-6-7-24(32-21)16-28-31(4,5)17-25(35-28)15-23-9-11-27(30)34-23;/h6-16H,17H2,1-5H3;/q-2;+2/b21-14-,22-14-,23-15-,24-16-,25-15-,28-16-,30-26+,30-27+;
InChIKeyQPGLRHNVVLVSBB-XHPRAZBGSA-N
MW521.98 g/mol
LogP6.85
Rot. Bonds1

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

zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide (PubChem CID 164676402) has the molecular formula C31H28N4Zn and a molecular weight of 521.98 g/mol. Its IUPAC name is zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide
PubChem CID164676402
Molecular FormulaC31H28N4Zn
Molecular Weight521.98 g/mol
Exact Mass520.16
IUPAC Namezinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide
SMILESCc1cc(C)c(-c2c3nc(cc4ccc(cc5nc(cc6ccc2[n-]6)CC5(C)C)[n-]4)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C31H28N4.Zn/c1-18-12-19(2)29(20(3)13-18)30-26-10-8-22(33-26)14-21-6-7-24(32-21)16-28-31(4,5)17-25(35-28)15-23-9-11-27(30)34-23;/h6-16H,17H2,1-5H3;/q-2;+2/b21-14-,22-14-,23-15-,24-16-,25-15-,28-16-,30-26+,30-27+;
InChIKeyQPGLRHNVVLVSBB-XHPRAZBGSA-N
XLogP6.85
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide
CID 15975354
zinc 3,3-dimethyl-2H-porphyrin-22,24-diide
CID 164678198
copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide
CID 15969677
zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide
CID 45257559
copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde
CID 11319652
zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide
CID 164678932
hydrogen peroxide;oxomolybdenum;5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide
CID 11468703
zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-23,24-diide
CID 11584913
zinc 5-(4-iodophenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diide
CID 16742094
zinc 5-(4-methylphenyl)-15-(4-octadecoxyphenyl)porphyrin-22,24-diide
CID 146998924
trizinc;[3-[15-[3,5-bis(phosphanyl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]-5-phosphanylphenyl]phosphane;[3-phosphanyl-2-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphane;[3-phosphanyl-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]phosphane
CID 158704140
zinc 5-(4-methylsulfanylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide
CID 10700756

Frequently Asked Questions

What is the IUPAC name of zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide?
The IUPAC name of zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide (CID 164676402) is zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide.
What is the SMILES notation for zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide?
The canonical SMILES for zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide is Cc1cc(C)c(-c2c3nc(cc4ccc(cc5nc(cc6ccc2[n-]6)CC5(C)C)[n-]4)C=C3)c(C)c1.[Zn+2].
What is the InChIKey of zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide?
The InChIKey is QPGLRHNVVLVSBB-XHPRAZBGSA-N. The full InChI is InChI=1S/C31H28N4.Zn/c1-18-12-19(2)29(20(3)13-18)30-26-10-8-22(33-26)14-21-6-7-24(32-21)16-28-31(4,5)17-25(35-28)15-23-9-11-27(30)34-23;/h6-16H,17H2,1-5H3;/q-2;+2/b21-14-,22-14-,23-15-,24-16-,25-15-,28-16-,30-26+,30-27+;.
What are the key properties of zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide?
zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide has a molecular weight of 521.98 g/mol, XLogP of 6.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide is sourced from PubChem (CID 164676402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).