bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate

C30H24MnO16+2 — CID 53494945

IUPACbis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
SMILESO.O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.[Mn+2]
InChIInChI=1S/2C15H10O7.Mn.2H2O/c2*16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;;/h2*1-5,16-19,21H;;2*1H2/q;;+2;;
InChIKeyYZRPEBQSAMBIIK-UHFFFAOYSA-N
MW695.44 g/mol
LogP2.32
Rot. Bonds2

About bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate

bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate (PubChem CID 53494945) has the molecular formula C30H24MnO16+2 and a molecular weight of 695.44 g/mol. Its IUPAC name is bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate.

Molecular Properties

Compound Namebis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
PubChem CID53494945
Molecular FormulaC30H24MnO16+2
Molecular Weight695.44 g/mol
Exact Mass695.04
IUPAC Namebis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
SMILESO.O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.[Mn+2]
InChIInChI=1S/2C15H10O7.Mn.2H2O/c2*16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;;/h2*1-5,16-19,21H;;2*1H2/q;;+2;;
InChIKeyYZRPEBQSAMBIIK-UHFFFAOYSA-N
XLogP2.32
TPSA325.72 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.44
LogP ≤ 52.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)
CID 139048285
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] dihydrogen phosphate
CID 159607400
3,5,7-trihydroxy-2-(4-iodophenyl)chromen-4-one
CID 10453329
3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124

Frequently Asked Questions

What is the IUPAC name of bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate?
The IUPAC name of bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate (CID 53494945) is bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate.
What is the SMILES notation for bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate?
The canonical SMILES for bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate is O.O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.[Mn+2].
What is the InChIKey of bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate?
The InChIKey is YZRPEBQSAMBIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10O7.Mn.2H2O/c2*16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;;/h2*1-5,16-19,21H;;2*1H2/q;;+2;;.
What are the key properties of bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate?
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate has a molecular weight of 695.44 g/mol, XLogP of 2.32, 2 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate is sourced from PubChem (CID 53494945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).