2-[3,5-bis(trifluoromethyl)phenyl]porphyrin

C28H14F6N4 — CID 175118825

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]porphyrin
SMILESFC(F)(F)c1cc(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(C(F)(F)F)c1
InChIInChI=1S/C28H14F6N4/c29-27(30,31)16-7-15(8-17(9-16)28(32,33)34)25-13-24-12-22-4-3-20(36-22)10-18-1-2-19(35-18)11-21-5-6-23(37-21)14-26(25)38-24/h1-14H/b18-10-,19-11-,20-10-,21-11-,22-12-,23-14-,24-12-,26-14-
InChIKeyNUMLAWCLQVYSIW-UQWKYRLKSA-N
MW520.44 g/mol
LogP7.14
Rot. Bonds1

About 2-[3,5-bis(trifluoromethyl)phenyl]porphyrin

2-[3,5-bis(trifluoromethyl)phenyl]porphyrin (PubChem CID 175118825) has the molecular formula C28H14F6N4 and a molecular weight of 520.44 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]porphyrin.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]porphyrin
PubChem CID175118825
Molecular FormulaC28H14F6N4
Molecular Weight520.44 g/mol
Exact Mass520.11
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]porphyrin
SMILESFC(F)(F)c1cc(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(C(F)(F)F)c1
InChIInChI=1S/C28H14F6N4/c29-27(30,31)16-7-15(8-17(9-16)28(32,33)34)25-13-24-12-22-4-3-20(36-22)10-18-1-2-19(35-18)11-21-5-6-23(37-21)14-26(25)38-24/h1-14H/b18-10-,19-11-,20-10-,21-11-,22-12-,23-14-,24-12-,26-14-
InChIKeyNUMLAWCLQVYSIW-UQWKYRLKSA-N
XLogP7.14
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]porphyrin?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]porphyrin (CID 175118825) is 2-[3,5-bis(trifluoromethyl)phenyl]porphyrin.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]porphyrin?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]porphyrin is FC(F)(F)c1cc(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(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]porphyrin?
The InChIKey is NUMLAWCLQVYSIW-UQWKYRLKSA-N. The full InChI is InChI=1S/C28H14F6N4/c29-27(30,31)16-7-15(8-17(9-16)28(32,33)34)25-13-24-12-22-4-3-20(36-22)10-18-1-2-19(35-18)11-21-5-6-23(37-21)14-26(25)38-24/h1-14H/b18-10-,19-11-,20-10-,21-11-,22-12-,23-14-,24-12-,26-14-.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]porphyrin?
2-[3,5-bis(trifluoromethyl)phenyl]porphyrin has a molecular weight of 520.44 g/mol, XLogP of 7.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]porphyrin is sourced from PubChem (CID 175118825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).