5,10,15,20-tetrakis(2,6-difluorophenyl)-21,22-dihydroporphyrin

C44H22F8N4 — CID 5250181

IUPAC5,10,15,20-tetrakis(2,6-difluorophenyl)-21,22-dihydroporphyrin
SMILESFc1cccc(F)c1-c1c2nc(c(-c3c(F)cccc3F)c3ccc([nH]3)c(-c3c(F)cccc3F)c3ccc([nH]3)c(-c3c(F)cccc3F)c3nc1C=C3)C=C2
InChIInChI=1S/C44H22F8N4/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/h1-20,53-54H/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+
InChIKeyMJRKCZWVXSNSIQ-DSIMAETFSA-N
MW758.67 g/mol
LogP12.44
Rot. Bonds4

About 5,10,15,20-tetrakis(2,6-difluorophenyl)-21,22-dihydroporphyrin

5,10,15,20-tetrakis(2,6-difluorophenyl)-21,22-dihydroporphyrin (PubChem CID 5250181) has the molecular formula C44H22F8N4 and a molecular weight of 758.67 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2,6-difluorophenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(2,6-difluorophenyl)-21,22-dihydroporphyrin
PubChem CID5250181
Molecular FormulaC44H22F8N4
Molecular Weight758.67 g/mol
Exact Mass758.17
IUPAC Name5,10,15,20-tetrakis(2,6-difluorophenyl)-21,22-dihydroporphyrin
SMILESFc1cccc(F)c1-c1c2nc(c(-c3c(F)cccc3F)c3ccc([nH]3)c(-c3c(F)cccc3F)c3ccc([nH]3)c(-c3c(F)cccc3F)c3nc1C=C3)C=C2
InChIInChI=1S/C44H22F8N4/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/h1-20,53-54H/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+
InChIKeyMJRKCZWVXSNSIQ-DSIMAETFSA-N
XLogP12.44
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.67
LogP ≤ 512.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(2,6-difluorophenyl)-21,22-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(2,6-difluorophenyl)-21,22-dihydroporphyrin (CID 5250181) is 5,10,15,20-tetrakis(2,6-difluorophenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(2,6-difluorophenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(2,6-difluorophenyl)-21,22-dihydroporphyrin is Fc1cccc(F)c1-c1c2nc(c(-c3c(F)cccc3F)c3ccc([nH]3)c(-c3c(F)cccc3F)c3ccc([nH]3)c(-c3c(F)cccc3F)c3nc1C=C3)C=C2.
What is the InChIKey of 5,10,15,20-tetrakis(2,6-difluorophenyl)-21,22-dihydroporphyrin?
The InChIKey is MJRKCZWVXSNSIQ-DSIMAETFSA-N. The full InChI is InChI=1S/C44H22F8N4/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/h1-20,53-54H/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)-21,22-dihydroporphyrin?
5,10,15,20-tetrakis(2,6-difluorophenyl)-21,22-dihydroporphyrin has a molecular weight of 758.67 g/mol, XLogP of 12.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(2,6-difluorophenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 5250181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).