5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin

C44H8F20N4 — CID 87083152

IUPAC5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin
SMILESFc1c(F)c(F)c(/C2=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=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC2=N3)c(F)c1F
InChIInChI=1S/C44H8F20N4/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50/h1-8H/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+
InChIKeyDNWBPXKPLHZZMO-OTHQCIQNSA-N
MW972.54 g/mol
LogP12.47
Rot. Bonds4

About 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin

5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin (PubChem CID 87083152) has the molecular formula C44H8F20N4 and a molecular weight of 972.54 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin
PubChem CID87083152
Molecular FormulaC44H8F20N4
Molecular Weight972.54 g/mol
Exact Mass972.04
IUPAC Name5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin
SMILESFc1c(F)c(F)c(/C2=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=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC2=N3)c(F)c1F
InChIInChI=1S/C44H8F20N4/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50/h1-8H/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+
InChIKeyDNWBPXKPLHZZMO-OTHQCIQNSA-N
XLogP12.47
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.54
LogP ≤ 512.47
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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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin?
The IUPAC name of 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin (CID 87083152) is 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin is Fc1c(F)c(F)c(/C2=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=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC2=N3)c(F)c1F.
What is the InChIKey of 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin?
The InChIKey is DNWBPXKPLHZZMO-OTHQCIQNSA-N. The full InChI is InChI=1S/C44H8F20N4/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50/h1-8H/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+.
What are the key properties of 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin?
5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin has a molecular weight of 972.54 g/mol, XLogP of 12.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin is sourced from PubChem (CID 87083152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).