zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-12-[2-tri(propan-2-yl)silylethynyl]-18H-porphyrin-21-id-2-ylidene]ethanolate

C44H50N4OSiZn — CID 11629152

IUPACzinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-12-[2-tri(propan-2-yl)silylethynyl]-18H-porphyrin-21-id-2-ylidene]ethanolate
SMILESC/C([O-])=c1\cc2[n-]\c1=C/C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2c2c(C)cc(C)cc2C)C=C4)C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C3)C(C)(C)C1.[Zn+2]
InChIInChI=1S/C44H51N4OSi.Zn/c1-25(2)50(26(3)4,27(5)6)16-15-32-19-34-22-41-44(11,12)24-35(47-41)21-39-36(31(10)49)23-40(48-39)43(42-29(8)17-28(7)18-30(42)9)37-14-13-33(45-37)20-38(32)46-34;/h13-14,17-23,25-27H,24H2,1-12H3,(H-,45,46,47,48,49);/q-1;+2/p-1
InChIKeyGHZAMYRLMWRULZ-UHFFFAOYSA-M
MW744.39 g/mol
LogP7.86
Rot. Bonds4

About zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-12-[2-tri(propan-2-yl)silylethynyl]-18H-porphyrin-21-id-2-ylidene]ethanolate

zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-12-[2-tri(propan-2-yl)silylethynyl]-18H-porphyrin-21-id-2-ylidene]ethanolate (PubChem CID 11629152) has the molecular formula C44H50N4OSiZn and a molecular weight of 744.39 g/mol. Its IUPAC name is zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-12-[2-tri(propan-2-yl)silylethynyl]-18H-porphyrin-21-id-2-ylidene]ethanolate.

Molecular Properties

Compound Namezinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-12-[2-tri(propan-2-yl)silylethynyl]-18H-porphyrin-21-id-2-ylidene]ethanolate
PubChem CID11629152
Molecular FormulaC44H50N4OSiZn
Molecular Weight744.39 g/mol
Exact Mass742.30
IUPAC Namezinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-12-[2-tri(propan-2-yl)silylethynyl]-18H-porphyrin-21-id-2-ylidene]ethanolate
SMILESC/C([O-])=c1\cc2[n-]\c1=C/C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2c2c(C)cc(C)cc2C)C=C4)C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C3)C(C)(C)C1.[Zn+2]
InChIInChI=1S/C44H51N4OSi.Zn/c1-25(2)50(26(3)4,27(5)6)16-15-32-19-34-22-41-44(11,12)24-35(47-41)21-39-36(31(10)49)23-40(48-39)43(42-29(8)17-28(7)18-30(42)9)37-14-13-33(45-37)20-38(32)46-34;/h13-14,17-23,25-27H,24H2,1-12H3,(H-,45,46,47,48,49);/q-1;+2/p-1
InChIKeyGHZAMYRLMWRULZ-UHFFFAOYSA-M
XLogP7.86
TPSA74.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.39
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-12-[2-tri(propan-2-yl)silylethynyl]-18H-porphyrin-21-id-2-ylidene]ethanolate?
The IUPAC name of zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-12-[2-tri(propan-2-yl)silylethynyl]-18H-porphyrin-21-id-2-ylidene]ethanolate (CID 11629152) is zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-12-[2-tri(propan-2-yl)silylethynyl]-18H-porphyrin-21-id-2-ylidene]ethanolate.
What is the SMILES notation for zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-12-[2-tri(propan-2-yl)silylethynyl]-18H-porphyrin-21-id-2-ylidene]ethanolate?
The canonical SMILES for zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-12-[2-tri(propan-2-yl)silylethynyl]-18H-porphyrin-21-id-2-ylidene]ethanolate is C/C([O-])=c1\cc2[n-]\c1=C/C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2c2c(C)cc(C)cc2C)C=C4)C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C3)C(C)(C)C1.[Zn+2].
What is the InChIKey of zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-12-[2-tri(propan-2-yl)silylethynyl]-18H-porphyrin-21-id-2-ylidene]ethanolate?
The InChIKey is GHZAMYRLMWRULZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H51N4OSi.Zn/c1-25(2)50(26(3)4,27(5)6)16-15-32-19-34-22-41-44(11,12)24-35(47-41)21-39-36(31(10)49)23-40(48-39)43(42-29(8)17-28(7)18-30(42)9)37-14-13-33(45-37)20-38(32)46-34;/h13-14,17-23,25-27H,24H2,1-12H3,(H-,45,46,47,48,49);/q-1;+2/p-1.
What are the key properties of zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-12-[2-tri(propan-2-yl)silylethynyl]-18H-porphyrin-21-id-2-ylidene]ethanolate?
zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-12-[2-tri(propan-2-yl)silylethynyl]-18H-porphyrin-21-id-2-ylidene]ethanolate has a molecular weight of 744.39 g/mol, XLogP of 7.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc (1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-12-[2-tri(propan-2-yl)silylethynyl]-18H-porphyrin-21-id-2-ylidene]ethanolate is sourced from PubChem (CID 11629152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).