5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin

C44H20F8N4 — CID 139115757

IUPAC5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin
SMILESFc1cccc(F)c1/C1=C2\C=CC(=N2)/C(c2c(F)cccc2F)=C2/C=CC(=N2)/C(c2c(F)cccc2F)=C2/C=CC(=N2)/C(c2c(F)cccc2F)=C2/C=CC1=N2
InChIInChI=1S/C44H20F8N4/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50/h1-20H/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+
InChIKeyYRBLHGCXXJQXTG-DSIMAETFSA-N
MW756.66 g/mol
LogP10.80
Rot. Bonds4

About 5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin

5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin (PubChem CID 139115757) has the molecular formula C44H20F8N4 and a molecular weight of 756.66 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin
PubChem CID139115757
Molecular FormulaC44H20F8N4
Molecular Weight756.66 g/mol
Exact Mass756.16
IUPAC Name5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin
SMILESFc1cccc(F)c1/C1=C2\C=CC(=N2)/C(c2c(F)cccc2F)=C2/C=CC(=N2)/C(c2c(F)cccc2F)=C2/C=CC(=N2)/C(c2c(F)cccc2F)=C2/C=CC1=N2
InChIInChI=1S/C44H20F8N4/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50/h1-20H/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+
InChIKeyYRBLHGCXXJQXTG-DSIMAETFSA-N
XLogP10.80
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.66
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin?
The IUPAC name of 5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin (CID 139115757) is 5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin is Fc1cccc(F)c1/C1=C2\C=CC(=N2)/C(c2c(F)cccc2F)=C2/C=CC(=N2)/C(c2c(F)cccc2F)=C2/C=CC(=N2)/C(c2c(F)cccc2F)=C2/C=CC1=N2.
What is the InChIKey of 5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin?
The InChIKey is YRBLHGCXXJQXTG-DSIMAETFSA-N. The full InChI is InChI=1S/C44H20F8N4/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50/h1-20H/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+.
What are the key properties of 5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin?
5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin has a molecular weight of 756.66 g/mol, XLogP of 10.80, 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(2,6-difluorophenyl)porphyrin is sourced from PubChem (CID 139115757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).