2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)

C39H46N6O7 — CID 139048285

IUPAC2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)
SMILESCc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O7.3C8H12N2/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;3*1-5-6(2)10-8(4)7(3)9-5/h1-5,16-19,21H;3*1-4H3
InChIKeyVAYWBPBCDJZMCT-UHFFFAOYSA-N
MW710.83 g/mol
LogP7.12
Rot. Bonds1

About 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine) (PubChem CID 139048285) has the molecular formula C39H46N6O7 and a molecular weight of 710.83 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine).

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)
PubChem CID139048285
Molecular FormulaC39H46N6O7
Molecular Weight710.83 g/mol
Exact Mass710.34
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)
SMILESCc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C15H10O7.3C8H12N2/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;3*1-5-6(2)10-8(4)7(3)9-5/h1-5,16-19,21H;3*1-4H3
InChIKeyVAYWBPBCDJZMCT-UHFFFAOYSA-N
XLogP7.12
TPSA208.70 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.83
LogP ≤ 57.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945
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;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
2-(1,3-benzoxazol-6-yl)-3,5,7-trihydroxychromen-4-one
CID 167352798
3,5,7-trihydroxy-2-(4-iodophenyl)chromen-4-one
CID 10453329

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine) (CID 139048285) is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine).
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine) is Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)?
The InChIKey is VAYWBPBCDJZMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O7.3C8H12N2/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;3*1-5-6(2)10-8(4)7(3)9-5/h1-5,16-19,21H;3*1-4H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)?
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine) has a molecular weight of 710.83 g/mol, XLogP of 7.12, 1 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine) is sourced from PubChem (CID 139048285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).