13-fluoro-12-phenyl-21,22-dihydroporphyrin

C26H17FN4 — CID 66835453

IUPAC13-fluoro-12-phenyl-21,22-dihydroporphyrin
SMILESFC1=C(c2ccccc2)c2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3
InChIInChI=1S/C26H17FN4/c27-26-24-15-22-11-9-20(30-22)13-18-7-6-17(28-18)12-19-8-10-21(29-19)14-23(31-24)25(26)16-4-2-1-3-5-16/h1-15,28-29H/b17-12-,18-13-,19-12-,20-13-,21-14-,22-15-,23-14-,24-15-
InChIKeyPGCWOUHIILUGEV-WJXZCBKTSA-N
MW404.45 g/mol
LogP6.37
Rot. Bonds1

About 13-fluoro-12-phenyl-21,22-dihydroporphyrin

13-fluoro-12-phenyl-21,22-dihydroporphyrin (PubChem CID 66835453) has the molecular formula C26H17FN4 and a molecular weight of 404.45 g/mol. Its IUPAC name is 13-fluoro-12-phenyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name13-fluoro-12-phenyl-21,22-dihydroporphyrin
PubChem CID66835453
Molecular FormulaC26H17FN4
Molecular Weight404.45 g/mol
Exact Mass404.14
IUPAC Name13-fluoro-12-phenyl-21,22-dihydroporphyrin
SMILESFC1=C(c2ccccc2)c2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3
InChIInChI=1S/C26H17FN4/c27-26-24-15-22-11-9-20(30-22)13-18-7-6-17(28-18)12-19-8-10-21(29-19)14-23(31-24)25(26)16-4-2-1-3-5-16/h1-15,28-29H/b17-12-,18-13-,19-12-,20-13-,21-14-,22-15-,23-14-,24-15-
InChIKeyPGCWOUHIILUGEV-WJXZCBKTSA-N
XLogP6.37
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.45
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 13-fluoro-12-phenyl-21,22-dihydroporphyrin?
The IUPAC name of 13-fluoro-12-phenyl-21,22-dihydroporphyrin (CID 66835453) is 13-fluoro-12-phenyl-21,22-dihydroporphyrin.
What is the SMILES notation for 13-fluoro-12-phenyl-21,22-dihydroporphyrin?
The canonical SMILES for 13-fluoro-12-phenyl-21,22-dihydroporphyrin is FC1=C(c2ccccc2)c2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.
What is the InChIKey of 13-fluoro-12-phenyl-21,22-dihydroporphyrin?
The InChIKey is PGCWOUHIILUGEV-WJXZCBKTSA-N. The full InChI is InChI=1S/C26H17FN4/c27-26-24-15-22-11-9-20(30-22)13-18-7-6-17(28-18)12-19-8-10-21(29-19)14-23(31-24)25(26)16-4-2-1-3-5-16/h1-15,28-29H/b17-12-,18-13-,19-12-,20-13-,21-14-,22-15-,23-14-,24-15-.
What are the key properties of 13-fluoro-12-phenyl-21,22-dihydroporphyrin?
13-fluoro-12-phenyl-21,22-dihydroporphyrin has a molecular weight of 404.45 g/mol, XLogP of 6.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-12-phenyl-21,22-dihydroporphyrin is sourced from PubChem (CID 66835453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).