3-chloro-5-fluoro-2-phenylporphyrin

C26H14ClFN4 — CID 122473334

IUPAC3-chloro-5-fluoro-2-phenylporphyrin
SMILESF/C1=C2/N=C(/C=C3/C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC1=N3)C(c1ccccc1)=C2Cl
InChIInChI=1S/C26H14ClFN4/c27-24-23(15-4-2-1-3-5-15)22-14-20-9-8-17(30-20)12-16-6-7-18(29-16)13-19-10-11-21(31-19)25(28)26(24)32-22/h1-14H/b16-12-,17-12-,18-13-,19-13-,20-14-,22-14-,25-21+,26-25+
InChIKeyIGZSAJONGOSLOM-QJSPCREOSA-N
MW436.88 g/mol
LogP5.97
Rot. Bonds1

About 3-chloro-5-fluoro-2-phenylporphyrin

3-chloro-5-fluoro-2-phenylporphyrin (PubChem CID 122473334) has the molecular formula C26H14ClFN4 and a molecular weight of 436.88 g/mol. Its IUPAC name is 3-chloro-5-fluoro-2-phenylporphyrin.

Molecular Properties

Compound Name3-chloro-5-fluoro-2-phenylporphyrin
PubChem CID122473334
Molecular FormulaC26H14ClFN4
Molecular Weight436.88 g/mol
Exact Mass436.09
IUPAC Name3-chloro-5-fluoro-2-phenylporphyrin
SMILESF/C1=C2/N=C(/C=C3/C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC1=N3)C(c1ccccc1)=C2Cl
InChIInChI=1S/C26H14ClFN4/c27-24-23(15-4-2-1-3-5-15)22-14-20-9-8-17(30-20)12-16-6-7-18(29-16)13-19-10-11-21(31-19)25(28)26(24)32-22/h1-14H/b16-12-,17-12-,18-13-,19-13-,20-14-,22-14-,25-21+,26-25+
InChIKeyIGZSAJONGOSLOM-QJSPCREOSA-N
XLogP5.97
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.88
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-2-phenylporphyrin?
The IUPAC name of 3-chloro-5-fluoro-2-phenylporphyrin (CID 122473334) is 3-chloro-5-fluoro-2-phenylporphyrin.
What is the SMILES notation for 3-chloro-5-fluoro-2-phenylporphyrin?
The canonical SMILES for 3-chloro-5-fluoro-2-phenylporphyrin is F/C1=C2/N=C(/C=C3/C=CC(=N3)/C=C3/C=CC(=N3)/C=C3/C=CC1=N3)C(c1ccccc1)=C2Cl.
What is the InChIKey of 3-chloro-5-fluoro-2-phenylporphyrin?
The InChIKey is IGZSAJONGOSLOM-QJSPCREOSA-N. The full InChI is InChI=1S/C26H14ClFN4/c27-24-23(15-4-2-1-3-5-15)22-14-20-9-8-17(30-20)12-16-6-7-18(29-16)13-19-10-11-21(31-19)25(28)26(24)32-22/h1-14H/b16-12-,17-12-,18-13-,19-13-,20-14-,22-14-,25-21+,26-25+.
What are the key properties of 3-chloro-5-fluoro-2-phenylporphyrin?
3-chloro-5-fluoro-2-phenylporphyrin has a molecular weight of 436.88 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-2-phenylporphyrin is sourced from PubChem (CID 122473334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).