4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C33H24F6N2O6 — CID 90745385

IUPAC4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1ccc(C(c2ccc(O)c(-n3c(O)c4c(c3O)C3C=CC4C3)c2)(C(F)(F)F)C(F)(F)F)cc1-n1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C33H24F6N2O6/c34-32(35,36)31(33(37,38)39,17-5-7-21(42)19(11-17)40-27(44)23-13-1-2-14(9-13)24(23)28(40)45)18-6-8-22(43)20(12-18)41-29(46)25-15-3-4-16(10-15)26(25)30(41)47/h1-8,11-16,42-47H,9-10H2
InChIKeyISXGDCRTCYBBNV-UHFFFAOYSA-N
MW658.55 g/mol
LogP7.19
Rot. Bonds4

About 4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90745385) has the molecular formula C33H24F6N2O6 and a molecular weight of 658.55 g/mol. Its IUPAC name is 4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90745385
Molecular FormulaC33H24F6N2O6
Molecular Weight658.55 g/mol
Exact Mass658.15
IUPAC Name4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1ccc(C(c2ccc(O)c(-n3c(O)c4c(c3O)C3C=CC4C3)c2)(C(F)(F)F)C(F)(F)F)cc1-n1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C33H24F6N2O6/c34-32(35,36)31(33(37,38)39,17-5-7-21(42)19(11-17)40-27(44)23-13-1-2-14(9-13)24(23)28(40)45)18-6-8-22(43)20(12-18)41-29(46)25-15-3-4-16(10-15)26(25)30(41)47/h1-8,11-16,42-47H,9-10H2
InChIKeyISXGDCRTCYBBNV-UHFFFAOYSA-N
XLogP7.19
TPSA131.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.55
LogP ≤ 57.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90745385) is 4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1ccc(C(c2ccc(O)c(-n3c(O)c4c(c3O)C3C=CC4C3)c2)(C(F)(F)F)C(F)(F)F)cc1-n1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of 4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is ISXGDCRTCYBBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F6N2O6/c34-32(35,36)31(33(37,38)39,17-5-7-21(42)19(11-17)40-27(44)23-13-1-2-14(9-13)24(23)28(40)45)18-6-8-22(43)20(12-18)41-29(46)25-15-3-4-16(10-15)26(25)30(41)47/h1-8,11-16,42-47H,9-10H2.
What are the key properties of 4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 658.55 g/mol, XLogP of 7.19, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90745385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).