(2-porphyrin-2-ylphenyl) dihydrogen phosphate

C26H17N4O4P — CID 70566275

IUPAC(2-porphyrin-2-ylphenyl) dihydrogen phosphate
SMILESO=P(O)(O)Oc1ccccc1C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C26H17N4O4P/c31-35(32,33)34-26-4-2-1-3-23(26)24-14-22-13-20-8-7-18(28-20)11-16-5-6-17(27-16)12-19-9-10-21(29-19)15-25(24)30-22/h1-15H,(H2,31,32,33)/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,25-15-
InChIKeyHHWVAIGTOQFQII-ZUSRRTIVSA-N
MW480.42 g/mol
LogP4.58
Rot. Bonds3

About (2-porphyrin-2-ylphenyl) dihydrogen phosphate

(2-porphyrin-2-ylphenyl) dihydrogen phosphate (PubChem CID 70566275) has the molecular formula C26H17N4O4P and a molecular weight of 480.42 g/mol. Its IUPAC name is (2-porphyrin-2-ylphenyl) dihydrogen phosphate.

Molecular Properties

Compound Name(2-porphyrin-2-ylphenyl) dihydrogen phosphate
PubChem CID70566275
Molecular FormulaC26H17N4O4P
Molecular Weight480.42 g/mol
Exact Mass480.10
IUPAC Name(2-porphyrin-2-ylphenyl) dihydrogen phosphate
SMILESO=P(O)(O)Oc1ccccc1C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1
InChIInChI=1S/C26H17N4O4P/c31-35(32,33)34-26-4-2-1-3-23(26)24-14-22-13-20-8-7-18(28-20)11-16-5-6-17(27-16)12-19-9-10-21(29-19)15-25(24)30-22/h1-15H,(H2,31,32,33)/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,25-15-
InChIKeyHHWVAIGTOQFQII-ZUSRRTIVSA-N
XLogP4.58
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-porphyrin-2-ylphenyl) dihydrogen phosphate?
The IUPAC name of (2-porphyrin-2-ylphenyl) dihydrogen phosphate (CID 70566275) is (2-porphyrin-2-ylphenyl) dihydrogen phosphate.
What is the SMILES notation for (2-porphyrin-2-ylphenyl) dihydrogen phosphate?
The canonical SMILES for (2-porphyrin-2-ylphenyl) dihydrogen phosphate is O=P(O)(O)Oc1ccccc1C1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.
What is the InChIKey of (2-porphyrin-2-ylphenyl) dihydrogen phosphate?
The InChIKey is HHWVAIGTOQFQII-ZUSRRTIVSA-N. The full InChI is InChI=1S/C26H17N4O4P/c31-35(32,33)34-26-4-2-1-3-23(26)24-14-22-13-20-8-7-18(28-20)11-16-5-6-17(27-16)12-19-9-10-21(29-19)15-25(24)30-22/h1-15H,(H2,31,32,33)/b16-11-,17-12-,18-11-,19-12-,20-13-,21-15-,22-13-,25-15-.
What are the key properties of (2-porphyrin-2-ylphenyl) dihydrogen phosphate?
(2-porphyrin-2-ylphenyl) dihydrogen phosphate has a molecular weight of 480.42 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-porphyrin-2-ylphenyl) dihydrogen phosphate is sourced from PubChem (CID 70566275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).