2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile

C32H23F6N5 — CID 150180081

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile
SMILESCCC1=C2C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC(C(C#N)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C1)N2)C=C3
InChIInChI=1S/C32H23F6N5/c1-2-18-15-30(28(17-39)19-9-20(31(33,34)35)11-21(10-19)32(36,37)38)16-27-8-7-25(42-27)13-23-4-3-22(40-23)12-24-5-6-26(41-24)14-29(18)43-30/h3-14,16,28,40,43H,2,15H2,1H3
InChIKeyFLFPCVAZRRUZQC-UHFFFAOYSA-N
MW591.56 g/mol
LogP6.12
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile

2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile (PubChem CID 150180081) has the molecular formula C32H23F6N5 and a molecular weight of 591.56 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile
PubChem CID150180081
Molecular FormulaC32H23F6N5
Molecular Weight591.56 g/mol
Exact Mass591.19
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile
SMILESCCC1=C2C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC(C(C#N)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C1)N2)C=C3
InChIInChI=1S/C32H23F6N5/c1-2-18-15-30(28(17-39)19-9-20(31(33,34)35)11-21(10-19)32(36,37)38)16-27-8-7-25(42-27)13-23-4-3-22(40-23)12-24-5-6-26(41-24)14-29(18)43-30/h3-14,16,28,40,43H,2,15H2,1H3
InChIKeyFLFPCVAZRRUZQC-UHFFFAOYSA-N
XLogP6.12
TPSA76.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.56
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin
CID 152744726
1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin
CID 151761025
1-(3,5-dimethylphenyl)-21,22-dihydro-2H-porphyrin
CID 175272166

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile (CID 150180081) is 2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile is CCC1=C2C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC(C(C#N)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C1)N2)C=C3.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile?
The InChIKey is FLFPCVAZRRUZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F6N5/c1-2-18-15-30(28(17-39)19-9-20(31(33,34)35)11-21(10-19)32(36,37)38)16-27-8-7-25(42-27)13-23-4-3-22(40-23)12-24-5-6-26(41-24)14-29(18)43-30/h3-14,16,28,40,43H,2,15H2,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile?
2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile has a molecular weight of 591.56 g/mol, XLogP of 6.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile is sourced from PubChem (CID 150180081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).