2,3,5,7-tetrakis(2,4,6-trimethylphenyl)porphyrin;zinc

C56H52N4Zn — CID 66586538

IUPAC2,3,5,7-tetrakis(2,4,6-trimethylphenyl)porphyrin;zinc
SMILESCc1cc(C)c(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C(/c7c(C)cc(C)cc7C)C2=N3)C(c2c(C)cc(C)cc2C)=C6c2c(C)cc(C)cc2C)C=C5)C=C4)c(C)c1.[Zn]
InChIInChI=1S/C56H52N4.Zn/c1-29-17-33(5)48(34(6)18-29)46-27-45-26-43-14-13-41(57-43)25-42-15-16-44(58-42)28-47-52(49-35(7)19-30(2)20-36(49)8)53(50-37(9)21-31(3)22-38(50)10)56(60-47)54(55(46)59-45)51-39(11)23-32(4)24-40(51)12;/h13-28H,1-12H3;/b41-25-,42-25-,43-26-,44-28-,45-26-,47-28-,55-54-,56-54-;
InChIKeyNSIVOPATKCWVKN-WRQCZYHVSA-N
MW846.45 g/mol
LogP13.39
Rot. Bonds4

About 2,3,5,7-tetrakis(2,4,6-trimethylphenyl)porphyrin;zinc

2,3,5,7-tetrakis(2,4,6-trimethylphenyl)porphyrin;zinc (PubChem CID 66586538) has the molecular formula C56H52N4Zn and a molecular weight of 846.45 g/mol. Its IUPAC name is 2,3,5,7-tetrakis(2,4,6-trimethylphenyl)porphyrin;zinc.

Molecular Properties

Compound Name2,3,5,7-tetrakis(2,4,6-trimethylphenyl)porphyrin;zinc
PubChem CID66586538
Molecular FormulaC56H52N4Zn
Molecular Weight846.45 g/mol
Exact Mass844.35
IUPAC Name2,3,5,7-tetrakis(2,4,6-trimethylphenyl)porphyrin;zinc
SMILESCc1cc(C)c(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C(/c7c(C)cc(C)cc7C)C2=N3)C(c2c(C)cc(C)cc2C)=C6c2c(C)cc(C)cc2C)C=C5)C=C4)c(C)c1.[Zn]
InChIInChI=1S/C56H52N4.Zn/c1-29-17-33(5)48(34(6)18-29)46-27-45-26-43-14-13-41(57-43)25-42-15-16-44(58-42)28-47-52(49-35(7)19-30(2)20-36(49)8)53(50-37(9)21-31(3)22-38(50)10)56(60-47)54(55(46)59-45)51-39(11)23-32(4)24-40(51)12;/h13-28H,1-12H3;/b41-25-,42-25-,43-26-,44-28-,45-26-,47-28-,55-54-,56-54-;
InChIKeyNSIVOPATKCWVKN-WRQCZYHVSA-N
XLogP13.39
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.45
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,7-tetrakis(2,4,6-trimethylphenyl)porphyrin;zinc?
The IUPAC name of 2,3,5,7-tetrakis(2,4,6-trimethylphenyl)porphyrin;zinc (CID 66586538) is 2,3,5,7-tetrakis(2,4,6-trimethylphenyl)porphyrin;zinc.
What is the SMILES notation for 2,3,5,7-tetrakis(2,4,6-trimethylphenyl)porphyrin;zinc?
The canonical SMILES for 2,3,5,7-tetrakis(2,4,6-trimethylphenyl)porphyrin;zinc is Cc1cc(C)c(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C(/c7c(C)cc(C)cc7C)C2=N3)C(c2c(C)cc(C)cc2C)=C6c2c(C)cc(C)cc2C)C=C5)C=C4)c(C)c1.[Zn].
What is the InChIKey of 2,3,5,7-tetrakis(2,4,6-trimethylphenyl)porphyrin;zinc?
The InChIKey is NSIVOPATKCWVKN-WRQCZYHVSA-N. The full InChI is InChI=1S/C56H52N4.Zn/c1-29-17-33(5)48(34(6)18-29)46-27-45-26-43-14-13-41(57-43)25-42-15-16-44(58-42)28-47-52(49-35(7)19-30(2)20-36(49)8)53(50-37(9)21-31(3)22-38(50)10)56(60-47)54(55(46)59-45)51-39(11)23-32(4)24-40(51)12;/h13-28H,1-12H3;/b41-25-,42-25-,43-26-,44-28-,45-26-,47-28-,55-54-,56-54-;.
What are the key properties of 2,3,5,7-tetrakis(2,4,6-trimethylphenyl)porphyrin;zinc?
2,3,5,7-tetrakis(2,4,6-trimethylphenyl)porphyrin;zinc has a molecular weight of 846.45 g/mol, XLogP of 13.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetrakis(2,4,6-trimethylphenyl)porphyrin;zinc is sourced from PubChem (CID 66586538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).