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

C35H32N4O2Zn — CID 11606861

IUPACzinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate
SMILESCC(=O)C1=CC2=N/C1=C\C1=N/C(=C(/c3c(C)cc(C)cc3C)c3cc(=C(\C)[O-])/c([n-]3)=C/C3=N/C(=C\2)C(C)(C)C3)C=C1.[Zn+2]
InChIInChI=1S/C35H34N4O2.Zn/c1-18-10-19(2)33(20(3)11-18)34-28-9-8-23(36-28)13-29-26(21(4)40)12-24(37-29)15-32-35(6,7)17-25(38-32)14-30-27(22(5)41)16-31(34)39-30;/h8-16H,17H2,1-7H3,(H2,36,37,38,39,40,41);/q;+2/p-2
InChIKeyONENOKIWSWCGEZ-UHFFFAOYSA-L
MW606.06 g/mol
LogP4.23
Rot. Bonds2

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

zinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate (PubChem CID 11606861) has the molecular formula C35H32N4O2Zn and a molecular weight of 606.06 g/mol. Its IUPAC name is zinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate.

Molecular Properties

Compound Namezinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate
PubChem CID11606861
Molecular FormulaC35H32N4O2Zn
Molecular Weight606.06 g/mol
Exact Mass604.18
IUPAC Namezinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate
SMILESCC(=O)C1=CC2=N/C1=C\C1=N/C(=C(/c3c(C)cc(C)cc3C)c3cc(=C(\C)[O-])/c([n-]3)=C/C3=N/C(=C\2)C(C)(C)C3)C=C1.[Zn+2]
InChIInChI=1S/C35H34N4O2.Zn/c1-18-10-19(2)33(20(3)11-18)34-28-9-8-23(36-28)13-29-26(21(4)40)12-24(37-29)15-32-35(6,7)17-25(38-32)14-30-27(22(5)41)16-31(34)39-30;/h8-16H,17H2,1-7H3,(H2,36,37,38,39,40,41);/q;+2/p-2
InChIKeyONENOKIWSWCGEZ-UHFFFAOYSA-L
XLogP4.23
TPSA91.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.06
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate?
The IUPAC name of zinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate (CID 11606861) is zinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate.
What is the SMILES notation for zinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate?
The canonical SMILES for zinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate is CC(=O)C1=CC2=N/C1=C\C1=N/C(=C(/c3c(C)cc(C)cc3C)c3cc(=C(\C)[O-])/c([n-]3)=C/C3=N/C(=C\2)C(C)(C)C3)C=C1.[Zn+2].
What is the InChIKey of zinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate?
The InChIKey is ONENOKIWSWCGEZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H34N4O2.Zn/c1-18-10-19(2)33(20(3)11-18)34-28-9-8-23(36-28)13-29-26(21(4)40)12-24(37-29)15-32-35(6,7)17-25(38-32)14-30-27(22(5)41)16-31(34)39-30;/h8-16H,17H2,1-7H3,(H2,36,37,38,39,40,41);/q;+2/p-2.
What are the key properties of zinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate?
zinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate has a molecular weight of 606.06 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate is sourced from PubChem (CID 11606861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).