2,3,5,7-tetraphenylporphyrin;zinc

C44H28N4Zn — CID 66638867

IUPAC2,3,5,7-tetraphenylporphyrin;zinc
SMILESC1=C/C2=C/C3=N/C(=C\C4=N/C(=C(/c5ccccc5)C5=N/C(=C\C1=N2)C=C5c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C=C3.[Zn]
InChIInChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)38-27-37-26-35-22-21-33(45-35)25-34-23-24-36(46-34)28-39-40(30-15-7-2-8-16-30)41(31-17-9-3-10-18-31)44(48-39)42(43(38)47-37)32-19-11-4-12-20-32;/h1-28H;/b33-25-,34-25-,35-26-,36-28-,37-26-,39-28-,43-42-,44-42-;
InChIKeyIBRGVXQNXYDFRK-GJVRHZGBSA-N
MW678.13 g/mol
LogP9.69
Rot. Bonds4

About 2,3,5,7-tetraphenylporphyrin;zinc

2,3,5,7-tetraphenylporphyrin;zinc (PubChem CID 66638867) has the molecular formula C44H28N4Zn and a molecular weight of 678.13 g/mol. Its IUPAC name is 2,3,5,7-tetraphenylporphyrin;zinc.

Molecular Properties

Compound Name2,3,5,7-tetraphenylporphyrin;zinc
PubChem CID66638867
Molecular FormulaC44H28N4Zn
Molecular Weight678.13 g/mol
Exact Mass676.16
IUPAC Name2,3,5,7-tetraphenylporphyrin;zinc
SMILESC1=C/C2=C/C3=N/C(=C\C4=N/C(=C(/c5ccccc5)C5=N/C(=C\C1=N2)C=C5c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C=C3.[Zn]
InChIInChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)38-27-37-26-35-22-21-33(45-35)25-34-23-24-36(46-34)28-39-40(30-15-7-2-8-16-30)41(31-17-9-3-10-18-31)44(48-39)42(43(38)47-37)32-19-11-4-12-20-32;/h1-28H;/b33-25-,34-25-,35-26-,36-28-,37-26-,39-28-,43-42-,44-42-;
InChIKeyIBRGVXQNXYDFRK-GJVRHZGBSA-N
XLogP9.69
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.13
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,7-tetraphenylporphyrin;zinc?
The IUPAC name of 2,3,5,7-tetraphenylporphyrin;zinc (CID 66638867) is 2,3,5,7-tetraphenylporphyrin;zinc.
What is the SMILES notation for 2,3,5,7-tetraphenylporphyrin;zinc?
The canonical SMILES for 2,3,5,7-tetraphenylporphyrin;zinc is C1=C/C2=C/C3=N/C(=C\C4=N/C(=C(/c5ccccc5)C5=N/C(=C\C1=N2)C=C5c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C=C3.[Zn].
What is the InChIKey of 2,3,5,7-tetraphenylporphyrin;zinc?
The InChIKey is IBRGVXQNXYDFRK-GJVRHZGBSA-N. The full InChI is InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)38-27-37-26-35-22-21-33(45-35)25-34-23-24-36(46-34)28-39-40(30-15-7-2-8-16-30)41(31-17-9-3-10-18-31)44(48-39)42(43(38)47-37)32-19-11-4-12-20-32;/h1-28H;/b33-25-,34-25-,35-26-,36-28-,37-26-,39-28-,43-42-,44-42-;.
What are the key properties of 2,3,5,7-tetraphenylporphyrin;zinc?
2,3,5,7-tetraphenylporphyrin;zinc has a molecular weight of 678.13 g/mol, XLogP of 9.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetraphenylporphyrin;zinc is sourced from PubChem (CID 66638867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).