zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate

C38H32N4OZn — CID 15973323

IUPACzinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate
SMILESCc1ccc(/C2=c3\cc/c([n-]3)=C(\c3c(C)cc(C)cc3C)C3=N/C(=C\C4=C([O-])C(C)(C)C(=N4)/C=C4/C=CC2=N4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C38H33N4O.Zn/c1-21-7-9-25(10-8-21)35-28-13-12-27(40-28)20-33-38(5,6)37(43)32(42-33)19-26-11-14-30(39-26)36(31-16-15-29(35)41-31)34-23(3)17-22(2)18-24(34)4;/h7-20H,1-6H3,(H-,39,40,41,42,43);/q-1;+2/p-1
InChIKeyZOZRODKNJBEFBY-UHFFFAOYSA-M
MW626.09 g/mol
LogP5.13
Rot. Bonds2

About zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate

zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate (PubChem CID 15973323) has the molecular formula C38H32N4OZn and a molecular weight of 626.09 g/mol. Its IUPAC name is zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate.

Molecular Properties

Compound Namezinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate
PubChem CID15973323
Molecular FormulaC38H32N4OZn
Molecular Weight626.09 g/mol
Exact Mass624.19
IUPAC Namezinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate
SMILESCc1ccc(/C2=c3\cc/c([n-]3)=C(\c3c(C)cc(C)cc3C)C3=N/C(=C\C4=C([O-])C(C)(C)C(=N4)/C=C4/C=CC2=N4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C38H33N4O.Zn/c1-21-7-9-25(10-8-21)35-28-13-12-27(40-28)20-33-38(5,6)37(43)32(42-33)19-26-11-14-30(39-26)36(31-16-15-29(35)41-31)34-23(3)17-22(2)18-24(34)4;/h7-20H,1-6H3,(H-,39,40,41,42,43);/q-1;+2/p-1
InChIKeyZOZRODKNJBEFBY-UHFFFAOYSA-M
XLogP5.13
TPSA74.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.09
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate?
The IUPAC name of zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate (CID 15973323) is zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate.
What is the SMILES notation for zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate?
The canonical SMILES for zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate is Cc1ccc(/C2=c3\cc/c([n-]3)=C(\c3c(C)cc(C)cc3C)C3=N/C(=C\C4=C([O-])C(C)(C)C(=N4)/C=C4/C=CC2=N4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate?
The InChIKey is ZOZRODKNJBEFBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H33N4O.Zn/c1-21-7-9-25(10-8-21)35-28-13-12-27(40-28)20-33-38(5,6)37(43)32(42-33)19-26-11-14-30(39-26)36(31-16-15-29(35)41-31)34-23(3)17-22(2)18-24(34)4;/h7-20H,1-6H3,(H-,39,40,41,42,43);/q-1;+2/p-1.
What are the key properties of zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate?
zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate has a molecular weight of 626.09 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-23-id-2-olate is sourced from PubChem (CID 15973323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).