2,4,6-tris[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]benzene-1,3,5-triol

C36H33N3O6 — CID 136862410

IUPAC2,4,6-tris[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]benzene-1,3,5-triol
SMILESOc1c(/C=N/[C@@H]2c3ccccc3C[C@@H]2O)c(O)c(/C=N/[C@@H]2c3ccccc3C[C@@H]2O)c(O)c1/C=N/[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C36H33N3O6/c40-28-13-19-7-1-4-10-22(19)31(28)37-16-25-34(43)26(17-38-32-23-11-5-2-8-20(23)14-29(32)41)36(45)27(35(25)44)18-39-33-24-12-6-3-9-21(24)15-30(33)42/h1-12,16-18,28-33,40-45H,13-15H2/b37-16+,38-17+,39-18+/t28-,29-,30-,31+,32+,33+/m0/s1
InChIKeyXBFVVDYHOYCBID-UIXOTUFUSA-N
MW603.68 g/mol
LogP4.03
Rot. Bonds6

About 2,4,6-tris[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]benzene-1,3,5-triol

2,4,6-tris[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]benzene-1,3,5-triol (PubChem CID 136862410) has the molecular formula C36H33N3O6 and a molecular weight of 603.68 g/mol. Its IUPAC name is 2,4,6-tris[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2,4,6-tris[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]benzene-1,3,5-triol
PubChem CID136862410
Molecular FormulaC36H33N3O6
Molecular Weight603.68 g/mol
Exact Mass603.24
IUPAC Name2,4,6-tris[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]benzene-1,3,5-triol
SMILESOc1c(/C=N/[C@@H]2c3ccccc3C[C@@H]2O)c(O)c(/C=N/[C@@H]2c3ccccc3C[C@@H]2O)c(O)c1/C=N/[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C36H33N3O6/c40-28-13-19-7-1-4-10-22(19)31(28)37-16-25-34(43)26(17-38-32-23-11-5-2-8-20(23)14-29(32)41)36(45)27(35(25)44)18-39-33-24-12-6-3-9-21(24)15-30(33)42/h1-12,16-18,28-33,40-45H,13-15H2/b37-16+,38-17+,39-18+/t28-,29-,30-,31+,32+,33+/m0/s1
InChIKeyXBFVVDYHOYCBID-UIXOTUFUSA-N
XLogP4.03
TPSA158.46 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 54.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-)
CID 135405331
(1S)-1-methyl-2,3-dihydro-1H-inden-2-ol
CID 89059414
(1S)-2,3-dihydro-1H-indene-1,2-diol
CID 68820122
(1S,2S)-1-[[3-tert-butyl-5-[[1-[2-[[3-tert-butyl-4-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol
CID 136877264
CID 87918176
CID 87918176
(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-ol;hydrochloride
CID 122360167
(1R,2R)-1-(sulfanylamino)-2,3-dihydro-1H-inden-2-ol
CID 146535071
(1S,2S)-1-ethyl-2,3-dihydro-1H-inden-2-ol
CID 130811012
(1S,2S)-2-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 15696258
(1R,2S)-1-(dibromomethyl)-2,3-dihydro-1H-inden-2-ol
CID 125478754
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 103684490
(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-ol;nitric acid
CID 11435788

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]benzene-1,3,5-triol?
The IUPAC name of 2,4,6-tris[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]benzene-1,3,5-triol (CID 136862410) is 2,4,6-tris[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]benzene-1,3,5-triol.
What is the SMILES notation for 2,4,6-tris[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]benzene-1,3,5-triol?
The canonical SMILES for 2,4,6-tris[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]benzene-1,3,5-triol is Oc1c(/C=N/[C@@H]2c3ccccc3C[C@@H]2O)c(O)c(/C=N/[C@@H]2c3ccccc3C[C@@H]2O)c(O)c1/C=N/[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of 2,4,6-tris[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]benzene-1,3,5-triol?
The InChIKey is XBFVVDYHOYCBID-UIXOTUFUSA-N. The full InChI is InChI=1S/C36H33N3O6/c40-28-13-19-7-1-4-10-22(19)31(28)37-16-25-34(43)26(17-38-32-23-11-5-2-8-20(23)14-29(32)41)36(45)27(35(25)44)18-39-33-24-12-6-3-9-21(24)15-30(33)42/h1-12,16-18,28-33,40-45H,13-15H2/b37-16+,38-17+,39-18+/t28-,29-,30-,31+,32+,33+/m0/s1.
What are the key properties of 2,4,6-tris[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]benzene-1,3,5-triol?
2,4,6-tris[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]benzene-1,3,5-triol has a molecular weight of 603.68 g/mol, XLogP of 4.03, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]benzene-1,3,5-triol is sourced from PubChem (CID 136862410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).