2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin

C26H13F5N4 — CID 23510854

IUPAC2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
SMILESFc1c(F)c(F)c(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)c(F)c1F
InChIInChI=1S/C26H13F5N4/c27-22-21(23(28)25(30)26(31)24(22)29)19-10-18-9-16-4-3-14(33-16)7-12-1-2-13(32-12)8-15-5-6-17(34-15)11-20(19)35-18/h1-11,33,35H/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-
InChIKeyMQSUEOZNTKEDRC-ZFGIDIDVSA-N
MW476.41 g/mol
LogP7.02
Rot. Bonds1

About 2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin

2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin (PubChem CID 23510854) has the molecular formula C26H13F5N4 and a molecular weight of 476.41 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
PubChem CID23510854
Molecular FormulaC26H13F5N4
Molecular Weight476.41 g/mol
Exact Mass476.11
IUPAC Name2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
SMILESFc1c(F)c(F)c(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)c(F)c1F
InChIInChI=1S/C26H13F5N4/c27-22-21(23(28)25(30)26(31)24(22)29)19-10-18-9-16-4-3-14(33-16)7-12-1-2-13(32-12)8-15-5-6-17(34-15)11-20(19)35-18/h1-11,33,35H/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-
InChIKeyMQSUEOZNTKEDRC-ZFGIDIDVSA-N
XLogP7.02
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-(2,5-difluorophenyl)-21,22-dihydroporphyrin
CID 174379617
argon;2-phenyl-21,22-dihydroporphyrin
CID 174855611
15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
CID 87223588
zinc 21,22-dihydroporphyrin
CID 21123910
CID 175757831
CID 175757831
1-(21,22-dihydroporphyrin-2-yl)naphthalen-2-ol
CID 161017382
difluoromanganese;21,22-dihydroporphyrin
CID 71270819
21,22-dihydroporphyrin;ethene
CID 158658158
azane;21,22-dihydroporphyrin;iron
CID 175545548
disodium;21,22-dihydroporphyrin;hydride
CID 174339672
bis(21,22-dihydroporphyrin);nickel;vanadium
CID 175299729
dizinc;21,22-dihydroporphyrin;tetraiodide
CID 173436903

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin (CID 23510854) is 2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin is Fc1c(F)c(F)c(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)c(F)c1F.
What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin?
The InChIKey is MQSUEOZNTKEDRC-ZFGIDIDVSA-N. The full InChI is InChI=1S/C26H13F5N4/c27-22-21(23(28)25(30)26(31)24(22)29)19-10-18-9-16-4-3-14(33-16)7-12-1-2-13(32-12)8-15-5-6-17(34-15)11-20(19)35-18/h1-11,33,35H/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-.
What are the key properties of 2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin?
2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin has a molecular weight of 476.41 g/mol, XLogP of 7.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 23510854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).