zinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol

C58H52N4OZn — CID 16742250

IUPACzinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol
SMILESCc1cc(C)c(-c2c3nc([13c](-c4ccc(C#CC(C)(C)O)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([n-]5)c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C58H52N4O.Zn/c1-32-26-35(4)51(36(5)27-32)55-45-18-16-43(59-45)54(42-14-12-41(13-15-42)24-25-58(10,11)63)44-17-19-46(60-44)56(52-37(6)28-33(2)29-38(52)7)48-21-23-50(62-48)57(49-22-20-47(55)61-49)53-39(8)30-34(3)31-40(53)9;/h12-23,26-31,63H,1-11H3;/q-2;+2/b54-43-,54-44-,55-45+,55-47+,56-46+,56-48+,57-49+,57-50+;/i54+1;
InChIKeyNCWATPGSLVKFOB-JCLGLXHNSA-N
MW887.46 g/mol
LogP13.48
Rot. Bonds4

About zinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol

zinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol (PubChem CID 16742250) has the molecular formula C58H52N4OZn and a molecular weight of 887.46 g/mol. Its IUPAC name is zinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol.

Molecular Properties

Compound Namezinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol
PubChem CID16742250
Molecular FormulaC58H52N4OZn
Molecular Weight887.46 g/mol
Exact Mass885.35
IUPAC Namezinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol
SMILESCc1cc(C)c(-c2c3nc([13c](-c4ccc(C#CC(C)(C)O)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([n-]5)c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2]
InChIInChI=1S/C58H52N4O.Zn/c1-32-26-35(4)51(36(5)27-32)55-45-18-16-43(59-45)54(42-14-12-41(13-15-42)24-25-58(10,11)63)44-17-19-46(60-44)56(52-37(6)28-33(2)29-38(52)7)48-21-23-50(62-48)57(49-22-20-47(55)61-49)53-39(8)30-34(3)31-40(53)9;/h12-23,26-31,63H,1-11H3;/q-2;+2/b54-43-,54-44-,55-45+,55-47+,56-46+,56-48+,57-49+,57-50+;/i54+1;
InChIKeyNCWATPGSLVKFOB-JCLGLXHNSA-N
XLogP13.48
TPSA74.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.46
LogP ≤ 513.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol?
The IUPAC name of zinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol (CID 16742250) is zinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol.
What is the SMILES notation for zinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol?
The canonical SMILES for zinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol is Cc1cc(C)c(-c2c3nc([13c](-c4ccc(C#CC(C)(C)O)cc4)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([n-]5)c(-c5c(C)cc(C)cc5C)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2].
What is the InChIKey of zinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol?
The InChIKey is NCWATPGSLVKFOB-JCLGLXHNSA-N. The full InChI is InChI=1S/C58H52N4O.Zn/c1-32-26-35(4)51(36(5)27-32)55-45-18-16-43(59-45)54(42-14-12-41(13-15-42)24-25-58(10,11)63)44-17-19-46(60-44)56(52-37(6)28-33(2)29-38(52)7)48-21-23-50(62-48)57(49-22-20-47(55)61-49)53-39(8)30-34(3)31-40(53)9;/h12-23,26-31,63H,1-11H3;/q-2;+2/b54-43-,54-44-,55-45+,55-47+,56-46+,56-48+,57-49+,57-50+;/i54+1;.
What are the key properties of zinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol?
zinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol has a molecular weight of 887.46 g/mol, XLogP of 13.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-methyl-4-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]but-3-yn-2-ol is sourced from PubChem (CID 16742250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).