2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin

C44H8F20N4 — CID 87074607

IUPAC2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin
SMILESFc1c(F)c(F)c(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C(/c7c(F)c(F)c(F)c(F)c7F)C2=N3)C(c2c(F)c(F)c(F)c(F)c2F)=C6c2c(F)c(F)c(F)c(F)c2F)C=C5)C=C4)c(F)c1F
InChIInChI=1S/C44H8F20N4/c45-23-16(24(46)32(54)39(61)31(23)53)14-7-13-6-11-2-1-9(65-11)5-10-3-4-12(66-10)8-15-17(19-25(47)33(55)40(62)34(56)26(19)48)18(20-27(49)35(57)41(63)36(58)28(20)50)44(68-15)22(43(14)67-13)21-29(51)37(59)42(64)38(60)30(21)52/h1-8H/b9-5-,10-5-,11-6-,12-8-,13-6-,15-8-,43-22-,44-22-
InChIKeyKEZYRCRXQFYWRU-YNISMECQSA-N
MW972.54 g/mol
LogP12.47
Rot. Bonds4

About 2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin

2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin (PubChem CID 87074607) has the molecular formula C44H8F20N4 and a molecular weight of 972.54 g/mol. Its IUPAC name is 2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin.

Molecular Properties

Compound Name2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin
PubChem CID87074607
Molecular FormulaC44H8F20N4
Molecular Weight972.54 g/mol
Exact Mass972.04
IUPAC Name2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin
SMILESFc1c(F)c(F)c(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C(/c7c(F)c(F)c(F)c(F)c7F)C2=N3)C(c2c(F)c(F)c(F)c(F)c2F)=C6c2c(F)c(F)c(F)c(F)c2F)C=C5)C=C4)c(F)c1F
InChIInChI=1S/C44H8F20N4/c45-23-16(24(46)32(54)39(61)31(23)53)14-7-13-6-11-2-1-9(65-11)5-10-3-4-12(66-10)8-15-17(19-25(47)33(55)40(62)34(56)26(19)48)18(20-27(49)35(57)41(63)36(58)28(20)50)44(68-15)22(43(14)67-13)21-29(51)37(59)42(64)38(60)30(21)52/h1-8H/b9-5-,10-5-,11-6-,12-8-,13-6-,15-8-,43-22-,44-22-
InChIKeyKEZYRCRXQFYWRU-YNISMECQSA-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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin?
The IUPAC name of 2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin (CID 87074607) is 2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin.
What is the SMILES notation for 2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin?
The canonical SMILES for 2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin is Fc1c(F)c(F)c(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C(/c7c(F)c(F)c(F)c(F)c7F)C2=N3)C(c2c(F)c(F)c(F)c(F)c2F)=C6c2c(F)c(F)c(F)c(F)c2F)C=C5)C=C4)c(F)c1F.
What is the InChIKey of 2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin?
The InChIKey is KEZYRCRXQFYWRU-YNISMECQSA-N. The full InChI is InChI=1S/C44H8F20N4/c45-23-16(24(46)32(54)39(61)31(23)53)14-7-13-6-11-2-1-9(65-11)5-10-3-4-12(66-10)8-15-17(19-25(47)33(55)40(62)34(56)26(19)48)18(20-27(49)35(57)41(63)36(58)28(20)50)44(68-15)22(43(14)67-13)21-29(51)37(59)42(64)38(60)30(21)52/h1-8H/b9-5-,10-5-,11-6-,12-8-,13-6-,15-8-,43-22-,44-22-.
What are the key properties of 2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin?
2,3,5,7-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 2,3,5,7-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin is sourced from PubChem (CID 87074607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).