acetic acid;2,3,5,7-tetraphenylporphyrin

C46H32N4O2 — CID 156579418

IUPACacetic acid;2,3,5,7-tetraphenylporphyrin
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.CC(=O)O
InChIInChI=1S/C44H28N4.C2H4O2/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;1-2(3)4/h1-28H;1H3,(H,3,4)/b33-25-,34-25-,35-26-,36-28-,37-26-,39-28-,43-42-,44-42-;
InChIKeyIQMFMLAKMJNMSL-GJVRHZGBSA-N
MW672.79 g/mol
LogP9.78
Rot. Bonds4

About acetic acid;2,3,5,7-tetraphenylporphyrin

acetic acid;2,3,5,7-tetraphenylporphyrin (PubChem CID 156579418) has the molecular formula C46H32N4O2 and a molecular weight of 672.79 g/mol. Its IUPAC name is acetic acid;2,3,5,7-tetraphenylporphyrin.

Molecular Properties

Compound Nameacetic acid;2,3,5,7-tetraphenylporphyrin
PubChem CID156579418
Molecular FormulaC46H32N4O2
Molecular Weight672.79 g/mol
Exact Mass672.25
IUPAC Nameacetic acid;2,3,5,7-tetraphenylporphyrin
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.CC(=O)O
InChIInChI=1S/C44H28N4.C2H4O2/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;1-2(3)4/h1-28H;1H3,(H,3,4)/b33-25-,34-25-,35-26-,36-28-,37-26-,39-28-,43-42-,44-42-;
InChIKeyIQMFMLAKMJNMSL-GJVRHZGBSA-N
XLogP9.78
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetic acid;2,3,5,7-tetraphenylporphyrin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,3,5,7-tetraphenylporphyrin?
The IUPAC name of acetic acid;2,3,5,7-tetraphenylporphyrin (CID 156579418) is acetic acid;2,3,5,7-tetraphenylporphyrin.
What is the SMILES notation for acetic acid;2,3,5,7-tetraphenylporphyrin?
The canonical SMILES for acetic acid;2,3,5,7-tetraphenylporphyrin 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.CC(=O)O.
What is the InChIKey of acetic acid;2,3,5,7-tetraphenylporphyrin?
The InChIKey is IQMFMLAKMJNMSL-GJVRHZGBSA-N. The full InChI is InChI=1S/C44H28N4.C2H4O2/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;1-2(3)4/h1-28H;1H3,(H,3,4)/b33-25-,34-25-,35-26-,36-28-,37-26-,39-28-,43-42-,44-42-;.
What are the key properties of acetic acid;2,3,5,7-tetraphenylporphyrin?
acetic acid;2,3,5,7-tetraphenylporphyrin has a molecular weight of 672.79 g/mol, XLogP of 9.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,3,5,7-tetraphenylporphyrin is sourced from PubChem (CID 156579418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).