2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one

C36H30I2N2O12 — CID 90289804

IUPAC2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one
SMILESCN(CCN(C)Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(I)c(I)c3)oc12)Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
InChIInChI=1S/C36H30I2N2O12/c1-39(13-17-22(42)11-25(45)27-29(47)31(49)33(51-35(17)27)15-3-5-19(37)20(38)9-15)7-8-40(2)14-18-23(43)12-26(46)28-30(48)32(50)34(52-36(18)28)16-4-6-21(41)24(44)10-16/h3-6,9-12,41-46,49-50H,7-8,13-14H2,1-2H3
InChIKeyUDZSAHGDFKMPLG-UHFFFAOYSA-N
MW936.45 g/mol
LogP5.65
Rot. Bonds9

About 2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one

2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one (PubChem CID 90289804) has the molecular formula C36H30I2N2O12 and a molecular weight of 936.45 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one
PubChem CID90289804
Molecular FormulaC36H30I2N2O12
Molecular Weight936.45 g/mol
Exact Mass935.99
IUPAC Name2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one
SMILESCN(CCN(C)Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(I)c(I)c3)oc12)Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
InChIInChI=1S/C36H30I2N2O12/c1-39(13-17-22(42)11-25(45)27-29(47)31(49)33(51-35(17)27)15-3-5-19(37)20(38)9-15)7-8-40(2)14-18-23(43)12-26(46)28-30(48)32(50)34(52-36(18)28)16-4-6-21(41)24(44)10-16/h3-6,9-12,41-46,49-50H,7-8,13-14H2,1-2H3
InChIKeyUDZSAHGDFKMPLG-UHFFFAOYSA-N
XLogP5.65
TPSA228.74 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500936.45
LogP ≤ 55.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one (CID 90289804) is 2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one is CN(CCN(C)Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(I)c(I)c3)oc12)Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one?
The InChIKey is UDZSAHGDFKMPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30I2N2O12/c1-39(13-17-22(42)11-25(45)27-29(47)31(49)33(51-35(17)27)15-3-5-19(37)20(38)9-15)7-8-40(2)14-18-23(43)12-26(46)28-30(48)32(50)34(52-36(18)28)16-4-6-21(41)24(44)10-16/h3-6,9-12,41-46,49-50H,7-8,13-14H2,1-2H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one?
2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one has a molecular weight of 936.45 g/mol, XLogP of 5.65, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one is sourced from PubChem (CID 90289804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).