2,3,5-tris(2,3,4,5,6-pentafluorophenyl)porphyrin

C38H9F15N4 — CID 87642296

IUPAC2,3,5-tris(2,3,4,5,6-pentafluorophenyl)porphyrin
SMILESFc1c(F)c(F)c(C2=C(c3c(F)c(F)c(F)c(F)c3F)/C3=C(\c4c(F)c(F)c(F)c(F)c4F)C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C2=N3)C=C6)C=C5)C=C4)c(F)c1F
InChIInChI=1S/C38H9F15N4/c39-23-20(24(40)30(46)35(51)29(23)45)17-16-9-14-4-3-11(55-14)7-10-1-2-12(54-10)8-13-5-6-15(56-13)18(21-25(41)31(47)36(52)32(48)26(21)42)38(57-16)19(17)22-27(43)33(49)37(53)34(50)28(22)44/h1-9H/b10-7-,11-7-,12-8-,13-8-,14-9-,16-9-,18-15-,38-18+
InChIKeyONNFCDVVJUIRJS-AOIUOKOISA-N
MW806.49 g/mol
LogP10.25
Rot. Bonds3

About 2,3,5-tris(2,3,4,5,6-pentafluorophenyl)porphyrin

2,3,5-tris(2,3,4,5,6-pentafluorophenyl)porphyrin (PubChem CID 87642296) has the molecular formula C38H9F15N4 and a molecular weight of 806.49 g/mol. Its IUPAC name is 2,3,5-tris(2,3,4,5,6-pentafluorophenyl)porphyrin.

Molecular Properties

Compound Name2,3,5-tris(2,3,4,5,6-pentafluorophenyl)porphyrin
PubChem CID87642296
Molecular FormulaC38H9F15N4
Molecular Weight806.49 g/mol
Exact Mass806.06
IUPAC Name2,3,5-tris(2,3,4,5,6-pentafluorophenyl)porphyrin
SMILESFc1c(F)c(F)c(C2=C(c3c(F)c(F)c(F)c(F)c3F)/C3=C(\c4c(F)c(F)c(F)c(F)c4F)C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C2=N3)C=C6)C=C5)C=C4)c(F)c1F
InChIInChI=1S/C38H9F15N4/c39-23-20(24(40)30(46)35(51)29(23)45)17-16-9-14-4-3-11(55-14)7-10-1-2-12(54-10)8-13-5-6-15(56-13)18(21-25(41)31(47)36(52)32(48)26(21)42)38(57-16)19(17)22-27(43)33(49)37(53)34(50)28(22)44/h1-9H/b10-7-,11-7-,12-8-,13-8-,14-9-,16-9-,18-15-,38-18+
InChIKeyONNFCDVVJUIRJS-AOIUOKOISA-N
XLogP10.25
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.49
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-tris(2,3,4,5,6-pentafluorophenyl)porphyrin?
The IUPAC name of 2,3,5-tris(2,3,4,5,6-pentafluorophenyl)porphyrin (CID 87642296) is 2,3,5-tris(2,3,4,5,6-pentafluorophenyl)porphyrin.
What is the SMILES notation for 2,3,5-tris(2,3,4,5,6-pentafluorophenyl)porphyrin?
The canonical SMILES for 2,3,5-tris(2,3,4,5,6-pentafluorophenyl)porphyrin is Fc1c(F)c(F)c(C2=C(c3c(F)c(F)c(F)c(F)c3F)/C3=C(\c4c(F)c(F)c(F)c(F)c4F)C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C2=N3)C=C6)C=C5)C=C4)c(F)c1F.
What is the InChIKey of 2,3,5-tris(2,3,4,5,6-pentafluorophenyl)porphyrin?
The InChIKey is ONNFCDVVJUIRJS-AOIUOKOISA-N. The full InChI is InChI=1S/C38H9F15N4/c39-23-20(24(40)30(46)35(51)29(23)45)17-16-9-14-4-3-11(55-14)7-10-1-2-12(54-10)8-13-5-6-15(56-13)18(21-25(41)31(47)36(52)32(48)26(21)42)38(57-16)19(17)22-27(43)33(49)37(53)34(50)28(22)44/h1-9H/b10-7-,11-7-,12-8-,13-8-,14-9-,16-9-,18-15-,38-18+.
What are the key properties of 2,3,5-tris(2,3,4,5,6-pentafluorophenyl)porphyrin?
2,3,5-tris(2,3,4,5,6-pentafluorophenyl)porphyrin has a molecular weight of 806.49 g/mol, XLogP of 10.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tris(2,3,4,5,6-pentafluorophenyl)porphyrin is sourced from PubChem (CID 87642296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).