5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin tetraiodide

C68H38F16I4N8S4 — CID 56649278

IUPAC5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin tetraiodide
SMILESC[n+]1ccc(Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(Sc6cc[n+](C)cc6)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(Sc6cc[n+](C)cc6)c(F)c5F)c5nc(c(-c6c(F)c(F)c(Sc7cc[n+](C)cc7)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)cc1.[I-].[I-].[I-].[I-]
InChIInChI=1S/C68H38F16N8S4.4HI/c1-89-21-13-29(14-22-89)93-65-57(77)49(69)45(50(70)58(65)78)41-33-5-7-35(85-33)42(46-51(71)59(79)66(60(80)52(46)72)94-30-15-23-90(2)24-16-30)37-9-11-39(87-37)44(48-55(75)63(83)68(64(84)56(48)76)96-32-19-27-92(4)28-20-32)40-12-10-38(88-40)43(36-8-6-34(41)86-36)47-53(73)61(81)67(62(82)54(47)74)95-31-17-25-91(3)26-18-31;;;;/h5-28,85,88H,1-4H3;4*1H/q+4;;;;/p-4/b41-33+,41-34+,42-35+,42-37+,43-36+,43-38+,44-39+,44-40+;;;;
InChIKeyQIDTVZNUDCTKTR-LHGVWXAPSA-J
MW1906.96 g/mol
LogP5.47
Rot. Bonds12

About 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin tetraiodide

5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin tetraiodide (PubChem CID 56649278) has the molecular formula C68H38F16I4N8S4 and a molecular weight of 1906.96 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin tetraiodide.

Molecular Properties

Compound Name5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin tetraiodide
PubChem CID56649278
Molecular FormulaC68H38F16I4N8S4
Molecular Weight1906.96 g/mol
Exact Mass1905.80
IUPAC Name5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin tetraiodide
SMILESC[n+]1ccc(Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(Sc6cc[n+](C)cc6)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(Sc6cc[n+](C)cc6)c(F)c5F)c5nc(c(-c6c(F)c(F)c(Sc7cc[n+](C)cc7)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)cc1.[I-].[I-].[I-].[I-]
InChIInChI=1S/C68H38F16N8S4.4HI/c1-89-21-13-29(14-22-89)93-65-57(77)49(69)45(50(70)58(65)78)41-33-5-7-35(85-33)42(46-51(71)59(79)66(60(80)52(46)72)94-30-15-23-90(2)24-16-30)37-9-11-39(87-37)44(48-55(75)63(83)68(64(84)56(48)76)96-32-19-27-92(4)28-20-32)40-12-10-38(88-40)43(36-8-6-34(41)86-36)47-53(73)61(81)67(62(82)54(47)74)95-31-17-25-91(3)26-18-31;;;;/h5-28,85,88H,1-4H3;4*1H/q+4;;;;/p-4/b41-33+,41-34+,42-35+,42-37+,43-36+,43-38+,44-39+,44-40+;;;;
InChIKeyQIDTVZNUDCTKTR-LHGVWXAPSA-J
XLogP5.47
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001906.96
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin tetraiodide?
The IUPAC name of 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin tetraiodide (CID 56649278) is 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin tetraiodide.
What is the SMILES notation for 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin tetraiodide?
The canonical SMILES for 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin tetraiodide is C[n+]1ccc(Sc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(Sc6cc[n+](C)cc6)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(Sc6cc[n+](C)cc6)c(F)c5F)c5nc(c(-c6c(F)c(F)c(Sc7cc[n+](C)cc7)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)cc1.[I-].[I-].[I-].[I-].
What is the InChIKey of 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin tetraiodide?
The InChIKey is QIDTVZNUDCTKTR-LHGVWXAPSA-J. The full InChI is InChI=1S/C68H38F16N8S4.4HI/c1-89-21-13-29(14-22-89)93-65-57(77)49(69)45(50(70)58(65)78)41-33-5-7-35(85-33)42(46-51(71)59(79)66(60(80)52(46)72)94-30-15-23-90(2)24-16-30)37-9-11-39(87-37)44(48-55(75)63(83)68(64(84)56(48)76)96-32-19-27-92(4)28-20-32)40-12-10-38(88-40)43(36-8-6-34(41)86-36)47-53(73)61(81)67(62(82)54(47)74)95-31-17-25-91(3)26-18-31;;;;/h5-28,85,88H,1-4H3;4*1H/q+4;;;;/p-4/b41-33+,41-34+,42-35+,42-37+,43-36+,43-38+,44-39+,44-40+;;;;.
What are the key properties of 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin tetraiodide?
5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin tetraiodide has a molecular weight of 1906.96 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-4-yl)sulfanylphenyl]-21,23-dihydroporphyrin tetraiodide is sourced from PubChem (CID 56649278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).