1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin

C34H23F5N4 — CID 151761025

IUPAC1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin
SMILESFc1ccc(CC23C=C4C=CC(=N4)C=c4ccc([nH]4)=CC4=NC(=CC(=C(c5cccc(C(F)(F)F)c5F)C2)N3)C=C4)cc1
InChIInChI=1S/C34H23F5N4/c35-21-6-4-20(5-7-21)17-33-18-27-13-12-25(42-27)15-23-9-8-22(40-23)14-24-10-11-26(41-24)16-31(43-33)29(19-33)28-2-1-3-30(32(28)36)34(37,38)39/h1-16,18,40,43H,17,19H2
InChIKeyRQOFNSLHKROJDZ-UHFFFAOYSA-N
MW582.58 g/mol
LogP6.06
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin

1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin (PubChem CID 151761025) has the molecular formula C34H23F5N4 and a molecular weight of 582.58 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin
PubChem CID151761025
Molecular FormulaC34H23F5N4
Molecular Weight582.58 g/mol
Exact Mass582.18
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin
SMILESFc1ccc(CC23C=C4C=CC(=N4)C=c4ccc([nH]4)=CC4=NC(=CC(=C(c5cccc(C(F)(F)F)c5F)C2)N3)C=C4)cc1
InChIInChI=1S/C34H23F5N4/c35-21-6-4-20(5-7-21)17-33-18-27-13-12-25(42-27)15-23-9-8-22(40-23)14-24-10-11-26(41-24)16-31(43-33)29(19-33)28-2-1-3-30(32(28)36)34(37,38)39/h1-16,18,40,43H,17,19H2
InChIKeyRQOFNSLHKROJDZ-UHFFFAOYSA-N
XLogP6.06
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin with MolForge

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Related Compounds

5,10,15-tris(2,6-difluorophenyl)-21H-corrin
CID 87498317
13,13-dimethyl-5,20-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-2H-porphyrin
CID 88120075
5,15-Bis(2,6-difluorophenyl)porphyrin
CID 135345476
1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin
CID 152744726
2-[3,5-Bis(trifluoromethyl)phenyl]porphyrin
CID 175118825
(19Z)-1-[[4-(2-bromo-2-fluoroethenyl)phenyl]methyl]-21,23-dihydro-2H-porphyrin
CID 177709109
1,3-Diphenylporphyrin
CID 138374123
7,17-Bis(2,3,4,5,6-pentafluorophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaene
CID 101754444
5,10,15-tris(4-fluorophenyl)-21H-corrin
CID 102489054
CID 136693835
CID 136693835
CID 136693836
CID 136693836
5,10,15,20-Tetrakis[4-(trifluoromethyl)phenyl]-2,23-dihydroporphyrin
CID 136717375

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin (CID 151761025) is 1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin is Fc1ccc(CC23C=C4C=CC(=N4)C=c4ccc([nH]4)=CC4=NC(=CC(=C(c5cccc(C(F)(F)F)c5F)C2)N3)C=C4)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin?
The InChIKey is RQOFNSLHKROJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23F5N4/c35-21-6-4-20(5-7-21)17-33-18-27-13-12-25(42-27)15-23-9-8-22(40-23)14-24-10-11-26(41-24)16-31(43-33)29(19-33)28-2-1-3-30(32(28)36)34(37,38)39/h1-16,18,40,43H,17,19H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin?
1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin has a molecular weight of 582.58 g/mol, XLogP of 6.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin is sourced from PubChem (CID 151761025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).