sodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate

C27H17N4NaO2 — CID 173206447

IUPACsodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate
SMILES[Na+].[O-]C(O)=C1C2=NC(=C1c1ccccc1)/C=C1/C=CC(=N1)/C=c1/cc/c([nH]1)=C/C1=N/C(=C\2)C=C1
InChIInChI=1S/C27H18N4O2.Na/c32-27(33)26-24-15-22-11-9-20(30-22)13-18-7-6-17(28-18)12-19-8-10-21(29-19)14-23(31-24)25(26)16-4-2-1-3-5-16;/h1-15,28,32-33H;/q;+1/p-1/b17-12-,18-13-,21-14-,22-15-;
InChIKeyNVCOAAQOGHQZAY-KYGXBQPJSA-M
MW452.45 g/mol
LogP-0.62
Rot. Bonds1

About sodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate

sodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate (PubChem CID 173206447) has the molecular formula C27H17N4NaO2 and a molecular weight of 452.45 g/mol. Its IUPAC name is sodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate.

Molecular Properties

Compound Namesodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate
PubChem CID173206447
Molecular FormulaC27H17N4NaO2
Molecular Weight452.45 g/mol
Exact Mass452.12
IUPAC Namesodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate
SMILES[Na+].[O-]C(O)=C1C2=NC(=C1c1ccccc1)/C=C1/C=CC(=N1)/C=c1/cc/c([nH]1)=C/C1=N/C(=C\2)C=C1
InChIInChI=1S/C27H18N4O2.Na/c32-27(33)26-24-15-22-11-9-20(30-22)13-18-7-6-17(28-18)12-19-8-10-21(29-19)14-23(31-24)25(26)16-4-2-1-3-5-16;/h1-15,28,32-33H;/q;+1/p-1/b17-12-,18-13-,21-14-,22-15-;
InChIKeyNVCOAAQOGHQZAY-KYGXBQPJSA-M
XLogP-0.62
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze sodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate 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 sodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate?
The IUPAC name of sodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate (CID 173206447) is sodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate.
What is the SMILES notation for sodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate?
The canonical SMILES for sodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate is [Na+].[O-]C(O)=C1C2=NC(=C1c1ccccc1)/C=C1/C=CC(=N1)/C=c1/cc/c([nH]1)=C/C1=N/C(=C\2)C=C1.
What is the InChIKey of sodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate?
The InChIKey is NVCOAAQOGHQZAY-KYGXBQPJSA-M. The full InChI is InChI=1S/C27H18N4O2.Na/c32-27(33)26-24-15-22-11-9-20(30-22)13-18-7-6-17(28-18)12-19-8-10-21(29-19)14-23(31-24)25(26)16-4-2-1-3-5-16;/h1-15,28,32-33H;/q;+1/p-1/b17-12-,18-13-,21-14-,22-15-;.
What are the key properties of sodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate?
sodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate has a molecular weight of 452.45 g/mol, XLogP of -0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hydroxy-(3-phenyl-23H-porphyrin-2-ylidene)methanolate is sourced from PubChem (CID 173206447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).