2-(3,4,5-trifluorophenyl)porphyrin

C26H13F3N4 — CID 175556587

IUPAC2-(3,4,5-trifluorophenyl)porphyrin
SMILESFc1cc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc(F)c1F
InChIInChI=1S/C26H13F3N4/c27-23-7-14(8-24(28)26(23)29)22-12-21-11-19-4-3-17(31-19)9-15-1-2-16(30-15)10-18-5-6-20(32-18)13-25(22)33-21/h1-13H/b15-9-,16-10-,17-9-,18-10-,19-11-,20-13-,21-11-,25-13-
InChIKeyRUHQBOOOEXKIRC-BQRXSMFPSA-N
MW438.41 g/mol
LogP5.52
Rot. Bonds1

About 2-(3,4,5-trifluorophenyl)porphyrin

2-(3,4,5-trifluorophenyl)porphyrin (PubChem CID 175556587) has the molecular formula C26H13F3N4 and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-(3,4,5-trifluorophenyl)porphyrin.

Molecular Properties

Compound Name2-(3,4,5-trifluorophenyl)porphyrin
PubChem CID175556587
Molecular FormulaC26H13F3N4
Molecular Weight438.41 g/mol
Exact Mass438.11
IUPAC Name2-(3,4,5-trifluorophenyl)porphyrin
SMILESFc1cc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc(F)c1F
InChIInChI=1S/C26H13F3N4/c27-23-7-14(8-24(28)26(23)29)22-12-21-11-19-4-3-17(31-19)9-15-1-2-16(30-15)10-18-5-6-20(32-18)13-25(22)33-21/h1-13H/b15-9-,16-10-,17-9-,18-10-,19-11-,20-13-,21-11-,25-13-
InChIKeyRUHQBOOOEXKIRC-BQRXSMFPSA-N
XLogP5.52
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trifluorophenyl)porphyrin?
The IUPAC name of 2-(3,4,5-trifluorophenyl)porphyrin (CID 175556587) is 2-(3,4,5-trifluorophenyl)porphyrin.
What is the SMILES notation for 2-(3,4,5-trifluorophenyl)porphyrin?
The canonical SMILES for 2-(3,4,5-trifluorophenyl)porphyrin is Fc1cc(C2=CC3=N/C2=C\C2=N/C(=C\C4=N/C(=C\C5=N/C(=C\3)C=C5)C=C4)C=C2)cc(F)c1F.
What is the InChIKey of 2-(3,4,5-trifluorophenyl)porphyrin?
The InChIKey is RUHQBOOOEXKIRC-BQRXSMFPSA-N. The full InChI is InChI=1S/C26H13F3N4/c27-23-7-14(8-24(28)26(23)29)22-12-21-11-19-4-3-17(31-19)9-15-1-2-16(30-15)10-18-5-6-20(32-18)13-25(22)33-21/h1-13H/b15-9-,16-10-,17-9-,18-10-,19-11-,20-13-,21-11-,25-13-.
What are the key properties of 2-(3,4,5-trifluorophenyl)porphyrin?
2-(3,4,5-trifluorophenyl)porphyrin has a molecular weight of 438.41 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trifluorophenyl)porphyrin is sourced from PubChem (CID 175556587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).