5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin

C62H33F17N7S3+3 — CID 123518281

IUPAC5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin
SMILESC[n+]1ccc(Sc2c(F)c(F)c(C3=c4ccc([nH]4)=C(c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)C(c4c(F)c(F)c(Sc5cc[n+](C)cc5)c(F)c4F)=c4ccc([nH]4)=C(c4c(F)c(F)c(Sc5cc[n+](C)cc5)c(F)c4F)c4ccc3[nH]4)c(F)c2F)cc1
InChIInChI=1S/C62H33F17N7S3/c1-84-18-12-24(13-19-84)87-60-54(74)45(65)40(46(66)55(60)75)36-29-6-4-27(80-29)35(39-43(63)51(71)53(73)52(72)44(39)64)28-5-7-30(81-28)37(41-47(67)56(76)61(57(77)48(41)68)88-25-14-20-85(2)21-15-25)32-9-11-34(83-32)38(33-10-8-31(36)82-33)42-49(69)58(78)62(59(79)50(42)70)89-26-16-22-86(3)23-17-26/h4-23,80-83H,1-3H3/q+3
InChIKeyKQGGDJGEQGZHMW-UHFFFAOYSA-N
MW1295.16 g/mol
LogP11.59
Rot. Bonds10

About 5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin

5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin (PubChem CID 123518281) has the molecular formula C62H33F17N7S3+3 and a molecular weight of 1295.16 g/mol. Its IUPAC name is 5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin
PubChem CID123518281
Molecular FormulaC62H33F17N7S3+3
Molecular Weight1295.16 g/mol
Exact Mass1294.17
IUPAC Name5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin
SMILESC[n+]1ccc(Sc2c(F)c(F)c(C3=c4ccc([nH]4)=C(c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)C(c4c(F)c(F)c(Sc5cc[n+](C)cc5)c(F)c4F)=c4ccc([nH]4)=C(c4c(F)c(F)c(Sc5cc[n+](C)cc5)c(F)c4F)c4ccc3[nH]4)c(F)c2F)cc1
InChIInChI=1S/C62H33F17N7S3/c1-84-18-12-24(13-19-84)87-60-54(74)45(65)40(46(66)55(60)75)36-29-6-4-27(80-29)35(39-43(63)51(71)53(73)52(72)44(39)64)28-5-7-30(81-28)37(41-47(67)56(76)61(57(77)48(41)68)88-25-14-20-85(2)21-15-25)32-9-11-34(83-32)38(33-10-8-31(36)82-33)42-49(69)58(78)62(59(79)50(42)70)89-26-16-22-86(3)23-17-26/h4-23,80-83H,1-3H3/q+3
InChIKeyKQGGDJGEQGZHMW-UHFFFAOYSA-N
XLogP11.59
TPSA74.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001295.16
LogP ≤ 511.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin with MolForge

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Related Compounds

5,10,15,20-Tetrakis[2,3,5,6-tetrafluoro-4-(n-methylpyridinium4-ylsulfanyl)phenyl]porphyrin tetra-iodide
CID 56649278
5,10,15-Tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
CID 90896243
5,10,15-Tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,22,23,24-tetrahydroporphyrin
CID 91434749
5,10,15,20-Tetrakis[2,3,5,6-tetrafluoro-4-(4-pyridylsulfanyl)phenyl]porphyrin
CID 101451993
4-[3-(4-fluorophenyl)-5-(4-phenylsulfanylphenyl)-1H-pyrrol-2-yl]pyridine
CID 85732319
5,10,15-Tris(2,3,4,5,6-pentafluorophenyl)-24-(pyridin-2-ylmethyl)-7,21,22,23-tetrahydrocorrin
CID 90878306
5,10,15,20-Tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin
CID 90976602
5-(2,3,4,5,6-Pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
CID 90982815
5,10-Bis(1-methylpyridin-1-ium-4-yl)-15,20-bis(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
CID 91271367
5,10,15-tris(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)-21,22,23,24-tetrahydro-7H-corrin
CID 91277025
2-(4-Fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 91372953
5,15-Bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin
CID 91375721

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin (CID 123518281) is 5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin is C[n+]1ccc(Sc2c(F)c(F)c(C3=c4ccc([nH]4)=C(c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)C(c4c(F)c(F)c(Sc5cc[n+](C)cc5)c(F)c4F)=c4ccc([nH]4)=C(c4c(F)c(F)c(Sc5cc[n+](C)cc5)c(F)c4F)c4ccc3[nH]4)c(F)c2F)cc1.
What is the InChIKey of 5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin?
The InChIKey is KQGGDJGEQGZHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H33F17N7S3/c1-84-18-12-24(13-19-84)87-60-54(74)45(65)40(46(66)55(60)75)36-29-6-4-27(80-29)35(39-43(63)51(71)53(73)52(72)44(39)64)28-5-7-30(81-28)37(41-47(67)56(76)61(57(77)48(41)68)88-25-14-20-85(2)21-15-25)32-9-11-34(83-32)38(33-10-8-31(36)82-33)42-49(69)58(78)62(59(79)50(42)70)89-26-16-22-86(3)23-17-26/h4-23,80-83H,1-3H3/q+3.
What are the key properties of 5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin?
5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1295.16 g/mol, XLogP of 11.59, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tris[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 123518281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).