2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethanone

C46H31F3N4O — CID 90943496

IUPAC2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethanone
SMILESO=C(c1cc2[nH]c1C(c1ccccc1)=c1ccc([nH]1)=C(c1ccccc1)c1ccc([nH]1)C(c1ccccc1)=c1ccc([nH]1)=C2c1ccccc1)C(F)(F)F
InChIInChI=1S/C46H31F3N4O/c47-46(48,49)45(54)32-27-39-42(30-17-9-3-10-18-30)37-24-23-35(51-37)40(28-13-5-1-6-14-28)33-21-22-34(50-33)41(29-15-7-2-8-16-29)36-25-26-38(52-36)43(44(32)53-39)31-19-11-4-12-20-31/h1-27,50-53H
InChIKeyMWMLCEFTJYYOLE-UHFFFAOYSA-N
MW712.78 g/mol
LogP7.05
Rot. Bonds5

About 2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethanone

2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethanone (PubChem CID 90943496) has the molecular formula C46H31F3N4O and a molecular weight of 712.78 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethanone
PubChem CID90943496
Molecular FormulaC46H31F3N4O
Molecular Weight712.78 g/mol
Exact Mass712.24
IUPAC Name2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethanone
SMILESO=C(c1cc2[nH]c1C(c1ccccc1)=c1ccc([nH]1)=C(c1ccccc1)c1ccc([nH]1)C(c1ccccc1)=c1ccc([nH]1)=C2c1ccccc1)C(F)(F)F
InChIInChI=1S/C46H31F3N4O/c47-46(48,49)45(54)32-27-39-42(30-17-9-3-10-18-30)37-24-23-35(51-37)40(28-13-5-1-6-14-28)33-21-22-34(50-33)41(29-15-7-2-8-16-29)36-25-26-38(52-36)43(44(32)53-39)31-19-11-4-12-20-31/h1-27,50-53H
InChIKeyMWMLCEFTJYYOLE-UHFFFAOYSA-N
XLogP7.05
TPSA80.23 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.78
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethanone (CID 90943496) is 2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethanone is O=C(c1cc2[nH]c1C(c1ccccc1)=c1ccc([nH]1)=C(c1ccccc1)c1ccc([nH]1)C(c1ccccc1)=c1ccc([nH]1)=C2c1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethanone?
The InChIKey is MWMLCEFTJYYOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31F3N4O/c47-46(48,49)45(54)32-27-39-42(30-17-9-3-10-18-30)37-24-23-35(51-37)40(28-13-5-1-6-14-28)33-21-22-34(50-33)41(29-15-7-2-8-16-29)36-25-26-38(52-36)43(44(32)53-39)31-19-11-4-12-20-31/h1-27,50-53H.
What are the key properties of 2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethanone?
2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethanone has a molecular weight of 712.78 g/mol, XLogP of 7.05, 5 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethanone is sourced from PubChem (CID 90943496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).