zinc 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide

C56H52N4Zn — CID 25137917

IUPACzinc 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C56H52N4.Zn/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10;/h13-28H,1-12H3;/q-2;+2/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+;
InChIKeyXVBBVBUMPPXULW-XYIYAAJRSA-N
MW846.45 g/mol
LogP14.28
Rot. Bonds4

About zinc 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide

zinc 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide (PubChem CID 25137917) has the molecular formula C56H52N4Zn and a molecular weight of 846.45 g/mol. Its IUPAC name is zinc 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide
PubChem CID25137917
Molecular FormulaC56H52N4Zn
Molecular Weight846.45 g/mol
Exact Mass844.35
IUPAC Namezinc 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C56H52N4.Zn/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10;/h13-28H,1-12H3;/q-2;+2/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+;
InChIKeyXVBBVBUMPPXULW-XYIYAAJRSA-N
XLogP14.28
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.45
LogP ≤ 514.28
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 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide?
The IUPAC name of zinc 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide (CID 25137917) is zinc 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide.
What is the SMILES notation for zinc 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide?
The canonical SMILES for zinc 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide is Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2].
What is the InChIKey of zinc 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide?
The InChIKey is XVBBVBUMPPXULW-XYIYAAJRSA-N. The full InChI is InChI=1S/C56H52N4.Zn/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10;/h13-28H,1-12H3;/q-2;+2/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+;.
What are the key properties of zinc 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide?
zinc 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide has a molecular weight of 846.45 g/mol, XLogP of 14.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin-22,24-diide is sourced from PubChem (CID 25137917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).