5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin

C38H13F15N4 — CID 91439172

IUPAC5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
SMILESFc1c(F)c(F)c(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)c(F)c1F
InChIInChI=1S/C38H13F15N4/c39-24-21(25(40)31(46)36(51)30(24)45)18-12-3-1-10(54-12)9-11-2-4-13(55-11)19(22-26(41)32(47)37(52)33(48)27(22)42)15-6-8-17(57-15)20(16-7-5-14(18)56-16)23-28(43)34(49)38(53)35(50)29(23)44/h1-9,54-57H
InChIKeyQXTKDOXSQNKKRG-UHFFFAOYSA-N
MW810.52 g/mol
LogP6.97
Rot. Bonds3

About 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin

5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 91439172) has the molecular formula C38H13F15N4 and a molecular weight of 810.52 g/mol. Its IUPAC name is 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID91439172
Molecular FormulaC38H13F15N4
Molecular Weight810.52 g/mol
Exact Mass810.09
IUPAC Name5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
SMILESFc1c(F)c(F)c(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)c(F)c1F
InChIInChI=1S/C38H13F15N4/c39-24-21(25(40)31(46)36(51)30(24)45)18-12-3-1-10(54-12)9-11-2-4-13(55-11)19(22-26(41)32(47)37(52)33(48)27(22)42)15-6-8-17(57-15)20(16-7-5-14(18)56-16)23-28(43)34(49)38(53)35(50)29(23)44/h1-9,54-57H
InChIKeyQXTKDOXSQNKKRG-UHFFFAOYSA-N
XLogP6.97
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.52
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

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

2,5-Diphenyl-1H-pyrrole
CID 244877
5,10,15,20-Tetrakis(pentafluorophenyl)porphyrin
CID 135401562
5,15-Diphenyl-21H,23H-porphine
CID 10895852
Platinum tetrakis(pentafluorophenyl)porphyrin
CID 5190808
5,10,15,20-Tetraphenyl-21,22-dihydroporphyrin
CID 70186
5,15-Diphenyl-2,3,22,24-tetrahydroporphyrin
CID 11719635
1-(4-Fluoro-phenyl)-4-[5-(4-fluoro-phenyl)-1H-pyrrol-2-ylmethyl]-piperazine
CID 14198556
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
CID 135405350
Tetraphenylporphyrin
CID 86280046
(1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,6-difluoro-phenyl)-porphyrin
CID 5250181
(1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,4-difluoro-phenyl)-porphyrin
CID 10327777
4-[4,5-Bis-(4-fluoro-phenyl)-1H-pyrrol-2-yl]-1-methyl-piperidine
CID 44399686

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin (CID 91439172) is 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin is Fc1c(F)c(F)c(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)c(F)c1F.
What is the InChIKey of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is QXTKDOXSQNKKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H13F15N4/c39-24-21(25(40)31(46)36(51)30(24)45)18-12-3-1-10(54-12)9-11-2-4-13(55-11)19(22-26(41)32(47)37(52)33(48)27(22)42)15-6-8-17(57-15)20(16-7-5-14(18)56-16)23-28(43)34(49)38(53)35(50)29(23)44/h1-9,54-57H.
What are the key properties of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin?
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 810.52 g/mol, XLogP of 6.97, 3 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91439172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).