zinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol

C44H10F20N4O2Zn — CID 57382446

IUPACzinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol
SMILESO[C@@H]1c2nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([n-]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([n-]4)c2-c2c(F)c(F)c(F)c(F)c2F)C=C3)[C@@H]1O.[Zn+2]
InChIInChI=1S/C44H10F20N4O2.Zn/c45-21-17(22(46)30(54)37(61)29(21)53)13-7-1-2-8(65-7)14(18-23(47)31(55)38(62)32(56)24(18)48)10-4-6-12(67-10)16(20-27(51)35(59)40(64)36(60)28(20)52)42-44(70)43(69)41(68-42)15(11-5-3-9(13)66-11)19-25(49)33(57)39(63)34(58)26(19)50;/h1-6,43-44,69-70H;/q-2;+2/b13-7+,13-9+,14-8+,14-10+,15-11-,16-12-,41-15+,42-16+;/t43-,44+;
InChIKeyVJSLTZHGQUQZEY-FYOLDBHVSA-N
MW1071.94 g/mol
LogP11.96
Rot. Bonds4

About zinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol

zinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol (PubChem CID 57382446) has the molecular formula C44H10F20N4O2Zn and a molecular weight of 1071.94 g/mol. Its IUPAC name is zinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol.

Molecular Properties

Compound Namezinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol
PubChem CID57382446
Molecular FormulaC44H10F20N4O2Zn
Molecular Weight1071.94 g/mol
Exact Mass1069.98
IUPAC Namezinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol
SMILESO[C@@H]1c2nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([n-]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([n-]4)c2-c2c(F)c(F)c(F)c(F)c2F)C=C3)[C@@H]1O.[Zn+2]
InChIInChI=1S/C44H10F20N4O2.Zn/c45-21-17(22(46)30(54)37(61)29(21)53)13-7-1-2-8(65-7)14(18-23(47)31(55)38(62)32(56)24(18)48)10-4-6-12(67-10)16(20-27(51)35(59)40(64)36(60)28(20)52)42-44(70)43(69)41(68-42)15(11-5-3-9(13)66-11)19-25(49)33(57)39(63)34(58)26(19)50;/h1-6,43-44,69-70H;/q-2;+2/b13-7+,13-9+,14-8+,14-10+,15-11-,16-12-,41-15+,42-16+;/t43-,44+;
InChIKeyVJSLTZHGQUQZEY-FYOLDBHVSA-N
XLogP11.96
TPSA94.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.94
LogP ≤ 511.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol?
The IUPAC name of zinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol (CID 57382446) is zinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol.
What is the SMILES notation for zinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol?
The canonical SMILES for zinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol is O[C@@H]1c2nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([n-]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([n-]4)c2-c2c(F)c(F)c(F)c(F)c2F)C=C3)[C@@H]1O.[Zn+2].
What is the InChIKey of zinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol?
The InChIKey is VJSLTZHGQUQZEY-FYOLDBHVSA-N. The full InChI is InChI=1S/C44H10F20N4O2.Zn/c45-21-17(22(46)30(54)37(61)29(21)53)13-7-1-2-8(65-7)14(18-23(47)31(55)38(62)32(56)24(18)48)10-4-6-12(67-10)16(20-27(51)35(59)40(64)36(60)28(20)52)42-44(70)43(69)41(68-42)15(11-5-3-9(13)66-11)19-25(49)33(57)39(63)34(58)26(19)50;/h1-6,43-44,69-70H;/q-2;+2/b13-7+,13-9+,14-8+,14-10+,15-11-,16-12-,41-15+,42-16+;/t43-,44+;.
What are the key properties of zinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol?
zinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol has a molecular weight of 1071.94 g/mol, XLogP of 11.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc (2R,3S)-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-2,3-dihydroporphyrin-22,24-diide-2,3-diol is sourced from PubChem (CID 57382446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).