5,10,15-tris(2,3,4,5,6-pentafluorophenyl)porphyrin

C38H9F15N4 — CID 87319119

IUPAC5,10,15-tris(2,3,4,5,6-pentafluorophenyl)porphyrin
SMILESFc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC2=N3)c(F)c1F
InChIInChI=1S/C38H9F15N4/c39-24-21(25(40)31(46)36(51)30(24)45)18-12-3-1-10(54-12)9-11-2-4-13(55-11)19(22-26(41)32(47)37(52)33(48)27(22)42)15-6-8-17(57-15)20(16-7-5-14(18)56-16)23-28(43)34(49)38(53)35(50)29(23)44/h1-9H/b10-9-,11-9-,18-12+,18-14+,19-13+,19-15+,20-16+,20-17+
InChIKeyMIEIBCXHFYWWKI-DZSIWSQBSA-N
MW806.49 g/mol
LogP10.25
Rot. Bonds3

About 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)porphyrin

5,10,15-tris(2,3,4,5,6-pentafluorophenyl)porphyrin (PubChem CID 87319119) has the molecular formula C38H9F15N4 and a molecular weight of 806.49 g/mol. Its IUPAC name is 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)porphyrin.

Molecular Properties

Compound Name5,10,15-tris(2,3,4,5,6-pentafluorophenyl)porphyrin
PubChem CID87319119
Molecular FormulaC38H9F15N4
Molecular Weight806.49 g/mol
Exact Mass806.06
IUPAC Name5,10,15-tris(2,3,4,5,6-pentafluorophenyl)porphyrin
SMILESFc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC2=N3)c(F)c1F
InChIInChI=1S/C38H9F15N4/c39-24-21(25(40)31(46)36(51)30(24)45)18-12-3-1-10(54-12)9-11-2-4-13(55-11)19(22-26(41)32(47)37(52)33(48)27(22)42)15-6-8-17(57-15)20(16-7-5-14(18)56-16)23-28(43)34(49)38(53)35(50)29(23)44/h1-9H/b10-9-,11-9-,18-12+,18-14+,19-13+,19-15+,20-16+,20-17+
InChIKeyMIEIBCXHFYWWKI-DZSIWSQBSA-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'}

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Related Compounds

CID 518895
CID 518895
CID 50878545
CID 50878545
CID 66696861
CID 66696861
CID 67905133
CID 67905133
CID 87074607
CID 87074607
CID 87083152
CID 87083152
CID 87223589
CID 87223589
CID 87231870
CID 87231870
CID 87400456
CID 87400456
CID 87498317
CID 87498317
CID 87502791
CID 87502791
CID 87642296
CID 87642296

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)porphyrin?
The IUPAC name of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)porphyrin (CID 87319119) is 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)porphyrin.
What is the SMILES notation for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)porphyrin?
The canonical SMILES for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)porphyrin is Fc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC2=N3)c(F)c1F.
What is the InChIKey of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)porphyrin?
The InChIKey is MIEIBCXHFYWWKI-DZSIWSQBSA-N. The full InChI is InChI=1S/C38H9F15N4/c39-24-21(25(40)31(46)36(51)30(24)45)18-12-3-1-10(54-12)9-11-2-4-13(55-11)19(22-26(41)32(47)37(52)33(48)27(22)42)15-6-8-17(57-15)20(16-7-5-14(18)56-16)23-28(43)34(49)38(53)35(50)29(23)44/h1-9H/b10-9-,11-9-,18-12+,18-14+,19-13+,19-15+,20-16+,20-17+.
What are the key properties of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)porphyrin?
5,10,15-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 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)porphyrin is sourced from PubChem (CID 87319119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).