2-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride

C27H24Cl5FN5+ — CID 175032217

IUPAC2-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.FCC[n+]1ccccc1C1=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/C27H19FN5.5ClH/c28-10-12-33-11-2-1-3-27(33)25-16-24-15-22-7-6-20(30-22)13-18-4-5-19(29-18)14-21-8-9-23(31-21)17-26(25)32-24;;;;;/h1-9,11,13-17H,10,12H2;5*1H/q+1;;;;;/b18-13-,19-14-,20-13-,21-14-,22-15-,23-17-,24-15-,26-17-;;;;;
InChIKeyHPVJHGCGJSJZDB-QXNOCDEASA-N
MW614.79 g/mol
LogP6.47
Rot. Bonds3

About 2-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride

2-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride (PubChem CID 175032217) has the molecular formula C27H24Cl5FN5+ and a molecular weight of 614.79 g/mol. Its IUPAC name is 2-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride.

Molecular Properties

Compound Name2-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride
PubChem CID175032217
Molecular FormulaC27H24Cl5FN5+
Molecular Weight614.79 g/mol
Exact Mass612.05
IUPAC Name2-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.FCC[n+]1ccccc1C1=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/C27H19FN5.5ClH/c28-10-12-33-11-2-1-3-27(33)25-16-24-15-22-7-6-20(30-22)13-18-4-5-19(29-18)14-21-8-9-23(31-21)17-26(25)32-24;;;;;/h1-9,11,13-17H,10,12H2;5*1H/q+1;;;;;/b18-13-,19-14-,20-13-,21-14-,22-15-,23-17-,24-15-,26-17-;;;;;
InChIKeyHPVJHGCGJSJZDB-QXNOCDEASA-N
XLogP6.47
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride?
The IUPAC name of 2-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride (CID 175032217) is 2-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride.
What is the SMILES notation for 2-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride?
The canonical SMILES for 2-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride is Cl.Cl.Cl.Cl.Cl.FCC[n+]1ccccc1C1=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-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride?
The InChIKey is HPVJHGCGJSJZDB-QXNOCDEASA-N. The full InChI is InChI=1S/C27H19FN5.5ClH/c28-10-12-33-11-2-1-3-27(33)25-16-24-15-22-7-6-20(30-22)13-18-4-5-19(29-18)14-21-8-9-23(31-21)17-26(25)32-24;;;;;/h1-9,11,13-17H,10,12H2;5*1H/q+1;;;;;/b18-13-,19-14-,20-13-,21-14-,22-15-,23-17-,24-15-,26-17-;;;;;.
What are the key properties of 2-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride?
2-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride has a molecular weight of 614.79 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoroethyl)pyridin-1-ium-2-yl]porphyrin;pentahydrochloride is sourced from PubChem (CID 175032217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).