bis(chromium(3+));tetrakis(pyridine-2,6-dicarboxylate);bis(pyridine-2,6-dicarboxylic acid);bis(pyridin-1-ium-2,6-diamine);hydrate

C52H40Cr2N12O25 — CID 139206432

IUPACbis(chromium(3+));tetrakis(pyridine-2,6-dicarboxylate);bis(pyridine-2,6-dicarboxylic acid);bis(pyridin-1-ium-2,6-diamine);hydrate
SMILESNc1cccc(N)[nH+]1.Nc1cccc(N)[nH+]1.O.O=C(O)c1cccc(C(=O)O)n1.O=C(O)c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cr+3].[Cr+3]
InChIInChI=1S/6C7H5NO4.2C5H7N3.2Cr.H2O/c6*9-6(10)4-2-1-3-5(8-4)7(11)12;2*6-4-2-1-3-5(7)8-4;;;/h6*1-3H,(H,9,10)(H,11,12);2*1-3H,(H4,6,7,8);;;1H2/q;;;;;;;;2*+3;/p-6
InChIKeyPWUIQIWSCBPMGS-UHFFFAOYSA-H
MW1336.94 g/mol
LogP-9.31
Rot. Bonds12

About bis(chromium(3+));tetrakis(pyridine-2,6-dicarboxylate);bis(pyridine-2,6-dicarboxylic acid);bis(pyridin-1-ium-2,6-diamine);hydrate

bis(chromium(3+));tetrakis(pyridine-2,6-dicarboxylate);bis(pyridine-2,6-dicarboxylic acid);bis(pyridin-1-ium-2,6-diamine);hydrate (PubChem CID 139206432) has the molecular formula C52H40Cr2N12O25 and a molecular weight of 1336.94 g/mol. Its IUPAC name is bis(chromium(3+));tetrakis(pyridine-2,6-dicarboxylate);bis(pyridine-2,6-dicarboxylic acid);bis(pyridin-1-ium-2,6-diamine);hydrate.

Molecular Properties

Compound Namebis(chromium(3+));tetrakis(pyridine-2,6-dicarboxylate);bis(pyridine-2,6-dicarboxylic acid);bis(pyridin-1-ium-2,6-diamine);hydrate
PubChem CID139206432
Molecular FormulaC52H40Cr2N12O25
Molecular Weight1336.94 g/mol
Exact Mass1336.10
IUPAC Namebis(chromium(3+));tetrakis(pyridine-2,6-dicarboxylate);bis(pyridine-2,6-dicarboxylic acid);bis(pyridin-1-ium-2,6-diamine);hydrate
SMILESNc1cccc(N)[nH+]1.Nc1cccc(N)[nH+]1.O.O=C(O)c1cccc(C(=O)O)n1.O=C(O)c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cr+3].[Cr+3]
InChIInChI=1S/6C7H5NO4.2C5H7N3.2Cr.H2O/c6*9-6(10)4-2-1-3-5(8-4)7(11)12;2*6-4-2-1-3-5(7)8-4;;;/h6*1-3H,(H,9,10)(H,11,12);2*1-3H,(H4,6,7,8);;;1H2/q;;;;;;;;2*+3;/p-6
InChIKeyPWUIQIWSCBPMGS-UHFFFAOYSA-H
XLogP-9.31
TPSA711.44 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.94
LogP ≤ 5-9.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

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Frequently Asked Questions

What is the IUPAC name of bis(chromium(3+));tetrakis(pyridine-2,6-dicarboxylate);bis(pyridine-2,6-dicarboxylic acid);bis(pyridin-1-ium-2,6-diamine);hydrate?
The IUPAC name of bis(chromium(3+));tetrakis(pyridine-2,6-dicarboxylate);bis(pyridine-2,6-dicarboxylic acid);bis(pyridin-1-ium-2,6-diamine);hydrate (CID 139206432) is bis(chromium(3+));tetrakis(pyridine-2,6-dicarboxylate);bis(pyridine-2,6-dicarboxylic acid);bis(pyridin-1-ium-2,6-diamine);hydrate.
What is the SMILES notation for bis(chromium(3+));tetrakis(pyridine-2,6-dicarboxylate);bis(pyridine-2,6-dicarboxylic acid);bis(pyridin-1-ium-2,6-diamine);hydrate?
The canonical SMILES for bis(chromium(3+));tetrakis(pyridine-2,6-dicarboxylate);bis(pyridine-2,6-dicarboxylic acid);bis(pyridin-1-ium-2,6-diamine);hydrate is Nc1cccc(N)[nH+]1.Nc1cccc(N)[nH+]1.O.O=C(O)c1cccc(C(=O)O)n1.O=C(O)c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cr+3].[Cr+3].
What is the InChIKey of bis(chromium(3+));tetrakis(pyridine-2,6-dicarboxylate);bis(pyridine-2,6-dicarboxylic acid);bis(pyridin-1-ium-2,6-diamine);hydrate?
The InChIKey is PWUIQIWSCBPMGS-UHFFFAOYSA-H. The full InChI is InChI=1S/6C7H5NO4.2C5H7N3.2Cr.H2O/c6*9-6(10)4-2-1-3-5(8-4)7(11)12;2*6-4-2-1-3-5(7)8-4;;;/h6*1-3H,(H,9,10)(H,11,12);2*1-3H,(H4,6,7,8);;;1H2/q;;;;;;;;2*+3;/p-6.
What are the key properties of bis(chromium(3+));tetrakis(pyridine-2,6-dicarboxylate);bis(pyridine-2,6-dicarboxylic acid);bis(pyridin-1-ium-2,6-diamine);hydrate?
bis(chromium(3+));tetrakis(pyridine-2,6-dicarboxylate);bis(pyridine-2,6-dicarboxylic acid);bis(pyridin-1-ium-2,6-diamine);hydrate has a molecular weight of 1336.94 g/mol, XLogP of -9.31, 12 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(chromium(3+));tetrakis(pyridine-2,6-dicarboxylate);bis(pyridine-2,6-dicarboxylic acid);bis(pyridin-1-ium-2,6-diamine);hydrate is sourced from PubChem (CID 139206432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).