manganese(3+);5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-2,17-disulfonic acid

C37H13F15MnN4O6S2+3 — CID 10124167

IUPACmanganese(3+);5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-2,17-disulfonic acid
SMILESO=S(=O)(O)c1cc2[nH]c1c(-c1c(F)c(F)c(F)c(F)c1F)c1nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3cc(S(=O)(=O)O)c2[nH]3)CC1.[Mn+3]
InChIInChI=1S/C37H13F15N4O6S2.Mn/c38-21-18(22(39)28(45)33(50)27(21)44)15-7-1-2-9(53-7)16(19-23(40)29(46)34(51)30(47)24(19)41)11-5-13(63(57,58)59)36(55-11)12-6-14(64(60,61)62)37(56-12)17(10-4-3-8(15)54-10)20-25(42)31(48)35(52)32(49)26(20)43;/h1-2,5-6,53,55-56H,3-4H2,(H,57,58,59)(H,60,61,62);/q;+3/b15-7+,15-8+,16-9+,16-11+,17-10-,36-12-,37-17+;
InChIKeyXKJFDBXXBLAFPZ-QDWXPRJESA-N
MW1013.57 g/mol
LogP9.89
Rot. Bonds5

About manganese(3+);5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-2,17-disulfonic acid

manganese(3+);5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-2,17-disulfonic acid (PubChem CID 10124167) has the molecular formula C37H13F15MnN4O6S2+3 and a molecular weight of 1013.57 g/mol. Its IUPAC name is manganese(3+);5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-2,17-disulfonic acid.

Molecular Properties

Compound Namemanganese(3+);5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-2,17-disulfonic acid
PubChem CID10124167
Molecular FormulaC37H13F15MnN4O6S2+3
Molecular Weight1013.57 g/mol
Exact Mass1012.94
IUPAC Namemanganese(3+);5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-2,17-disulfonic acid
SMILESO=S(=O)(O)c1cc2[nH]c1c(-c1c(F)c(F)c(F)c(F)c1F)c1nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3cc(S(=O)(=O)O)c2[nH]3)CC1.[Mn+3]
InChIInChI=1S/C37H13F15N4O6S2.Mn/c38-21-18(22(39)28(45)33(50)27(21)44)15-7-1-2-9(53-7)16(19-23(40)29(46)34(51)30(47)24(19)41)11-5-13(63(57,58)59)36(55-11)12-6-14(64(60,61)62)37(56-12)17(10-4-3-8(15)54-10)20-25(42)31(48)35(52)32(49)26(20)43;/h1-2,5-6,53,55-56H,3-4H2,(H,57,58,59)(H,60,61,62);/q;+3/b15-7+,15-8+,16-9+,16-11+,17-10-,36-12-,37-17+;
InChIKeyXKJFDBXXBLAFPZ-QDWXPRJESA-N
XLogP9.89
TPSA169.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.57
LogP ≤ 59.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of manganese(3+);5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-2,17-disulfonic acid?
The IUPAC name of manganese(3+);5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-2,17-disulfonic acid (CID 10124167) is manganese(3+);5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-2,17-disulfonic acid.
What is the SMILES notation for manganese(3+);5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-2,17-disulfonic acid?
The canonical SMILES for manganese(3+);5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-2,17-disulfonic acid is O=S(=O)(O)c1cc2[nH]c1c(-c1c(F)c(F)c(F)c(F)c1F)c1nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3cc(S(=O)(=O)O)c2[nH]3)CC1.[Mn+3].
What is the InChIKey of manganese(3+);5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-2,17-disulfonic acid?
The InChIKey is XKJFDBXXBLAFPZ-QDWXPRJESA-N. The full InChI is InChI=1S/C37H13F15N4O6S2.Mn/c38-21-18(22(39)28(45)33(50)27(21)44)15-7-1-2-9(53-7)16(19-23(40)29(46)34(51)30(47)24(19)41)11-5-13(63(57,58)59)36(55-11)12-6-14(64(60,61)62)37(56-12)17(10-4-3-8(15)54-10)20-25(42)31(48)35(52)32(49)26(20)43;/h1-2,5-6,53,55-56H,3-4H2,(H,57,58,59)(H,60,61,62);/q;+3/b15-7+,15-8+,16-9+,16-11+,17-10-,36-12-,37-17+;.
What are the key properties of manganese(3+);5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-2,17-disulfonic acid?
manganese(3+);5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-2,17-disulfonic acid has a molecular weight of 1013.57 g/mol, XLogP of 9.89, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(3+);5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-2,17-disulfonic acid is sourced from PubChem (CID 10124167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).