zinc 5,10,15,20-tetraphenyl-2H-porphyrin-2,15-diide

C44H28N4Zn — CID 6515536

IUPACzinc 5,10,15,20-tetraphenyl-2H-porphyrin-2,15-diide
SMILESC1=C/C2=C(\c3ccccc3)c3c[cH-]c(n3)/C(c3ccccc3)=C3/C=CC(=N3)[C-](c3ccccc3)C3=N/C(=C(/c4ccccc4)C1=N2)C=C3.[Zn+2]
InChIInChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,42-37-,43-38-;
InChIKeyXPVVGUHKLPZAEN-IEFYFFAASA-N
MW678.13 g/mol
LogP9.40
Rot. Bonds4

About zinc 5,10,15,20-tetraphenyl-2H-porphyrin-2,15-diide

zinc 5,10,15,20-tetraphenyl-2H-porphyrin-2,15-diide (PubChem CID 6515536) has the molecular formula C44H28N4Zn and a molecular weight of 678.13 g/mol. Its IUPAC name is zinc 5,10,15,20-tetraphenyl-2H-porphyrin-2,15-diide.

Molecular Properties

Compound Namezinc 5,10,15,20-tetraphenyl-2H-porphyrin-2,15-diide
PubChem CID6515536
Molecular FormulaC44H28N4Zn
Molecular Weight678.13 g/mol
Exact Mass676.16
IUPAC Namezinc 5,10,15,20-tetraphenyl-2H-porphyrin-2,15-diide
SMILESC1=C/C2=C(\c3ccccc3)c3c[cH-]c(n3)/C(c3ccccc3)=C3/C=CC(=N3)[C-](c3ccccc3)C3=N/C(=C(/c4ccccc4)C1=N2)C=C3.[Zn+2]
InChIInChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,42-37-,43-38-;
InChIKeyXPVVGUHKLPZAEN-IEFYFFAASA-N
XLogP9.40
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.13
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc 5,10,15,20-tetraphenyl-2H-porphyrin-2,15-diide?
The IUPAC name of zinc 5,10,15,20-tetraphenyl-2H-porphyrin-2,15-diide (CID 6515536) is zinc 5,10,15,20-tetraphenyl-2H-porphyrin-2,15-diide.
What is the SMILES notation for zinc 5,10,15,20-tetraphenyl-2H-porphyrin-2,15-diide?
The canonical SMILES for zinc 5,10,15,20-tetraphenyl-2H-porphyrin-2,15-diide is C1=C/C2=C(\c3ccccc3)c3c[cH-]c(n3)/C(c3ccccc3)=C3/C=CC(=N3)[C-](c3ccccc3)C3=N/C(=C(/c4ccccc4)C1=N2)C=C3.[Zn+2].
What is the InChIKey of zinc 5,10,15,20-tetraphenyl-2H-porphyrin-2,15-diide?
The InChIKey is XPVVGUHKLPZAEN-IEFYFFAASA-N. The full InChI is InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,42-37-,43-38-;.
What are the key properties of zinc 5,10,15,20-tetraphenyl-2H-porphyrin-2,15-diide?
zinc 5,10,15,20-tetraphenyl-2H-porphyrin-2,15-diide has a molecular weight of 678.13 g/mol, XLogP of 9.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 5,10,15,20-tetraphenyl-2H-porphyrin-2,15-diide is sourced from PubChem (CID 6515536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).