1-fluoro-21,23-dihydro-2H-porphyrin

C20H15FN4 — CID 154001382

IUPAC1-fluoro-21,23-dihydro-2H-porphyrin
SMILESFC12C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC(=CC1)N2)C=C3
InChIInChI=1S/C20H15FN4/c21-20-8-7-18(25-20)11-17-4-3-14(23-17)9-13-1-2-15(22-13)10-16-5-6-19(12-20)24-16/h1-7,9-12,22,25H,8H2
InChIKeyZJCUGYRZSUUART-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.92
Rot. Bonds

About 1-fluoro-21,23-dihydro-2H-porphyrin

1-fluoro-21,23-dihydro-2H-porphyrin (PubChem CID 154001382) has the molecular formula C20H15FN4 and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-fluoro-21,23-dihydro-2H-porphyrin.

Molecular Properties

Compound Name1-fluoro-21,23-dihydro-2H-porphyrin
PubChem CID154001382
Molecular FormulaC20H15FN4
Molecular Weight330.37 g/mol
Exact Mass330.13
IUPAC Name1-fluoro-21,23-dihydro-2H-porphyrin
SMILESFC12C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC(=CC1)N2)C=C3
InChIInChI=1S/C20H15FN4/c21-20-8-7-18(25-20)11-17-4-3-14(23-17)9-13-1-2-15(22-13)10-16-5-6-19(12-20)24-16/h1-7,9-12,22,25H,8H2
InChIKeyZJCUGYRZSUUART-UHFFFAOYSA-N
XLogP1.92
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(5Z,10Z,14Z,19Z)-1,2,21,23-tetrahydroporphyrin;hydrate
CID 141327229
1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin
CID 172746201
1,8,11,23,27,28,30-heptazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-2,4,6,9,12,14,16,18(27),19,21,24-undecaene
CID 91057941
(1R,4S)-1,2,3,4,21,23-hexahydroporphyrin
CID 91614379
4-[(5Z,10Z,14Z,19Z)-5-(2-trimethylsilylethynyl)-21,23-dihydro-2H-porphyrin-1-yl]phenol
CID 141175488
22,24-dihydro-21H-porphyrin-2-ylidenehydrazine
CID 154020327
21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc
CID 174770463
21,22-dihydro-1H-porphyrin-2-one;platinum
CID 173314359
21,22-dihydro-1H-porphyrin-2-one;titanium
CID 174981692
1,2,3,4,5,6,7,8,9,21,22,23-dodecahydroporphyrin
CID 66595308
23-oxido-10,12,13,23-tetraphenyl-21H-porphyrin-23-ium
CID 175043440
1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine
CID 173111212

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-21,23-dihydro-2H-porphyrin?
The IUPAC name of 1-fluoro-21,23-dihydro-2H-porphyrin (CID 154001382) is 1-fluoro-21,23-dihydro-2H-porphyrin.
What is the SMILES notation for 1-fluoro-21,23-dihydro-2H-porphyrin?
The canonical SMILES for 1-fluoro-21,23-dihydro-2H-porphyrin is FC12C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC(=CC1)N2)C=C3.
What is the InChIKey of 1-fluoro-21,23-dihydro-2H-porphyrin?
The InChIKey is ZJCUGYRZSUUART-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4/c21-20-8-7-18(25-20)11-17-4-3-14(23-17)9-13-1-2-15(22-13)10-16-5-6-19(12-20)24-16/h1-7,9-12,22,25H,8H2.
What are the key properties of 1-fluoro-21,23-dihydro-2H-porphyrin?
1-fluoro-21,23-dihydro-2H-porphyrin has a molecular weight of 330.37 g/mol, XLogP of 1.92, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-21,23-dihydro-2H-porphyrin is sourced from PubChem (CID 154001382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).