4-[9-(2,3,4-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,3-triol

C31H22O9 — CID 172681217

IUPAC4-[9-(2,3,4-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,3-triol
SMILESOc1cc(-c2cccc3c2C(c2ccc(O)c(O)c2O)(c2ccc(O)c(O)c2O)c2ccccc2-3)cc(O)c1O
InChIInChI=1S/C31H22O9/c32-21-10-8-19(26(36)29(21)39)31(20-9-11-22(33)30(40)27(20)37)18-7-2-1-4-16(18)17-6-3-5-15(25(17)31)14-12-23(34)28(38)24(35)13-14/h1-13,32-40H
InChIKeyAKQQLHDLZMPNNQ-UHFFFAOYSA-N
MW538.51 g/mol
LogP5.07
Rot. Bonds3

About 4-[9-(2,3,4-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,3-triol

4-[9-(2,3,4-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,3-triol (PubChem CID 172681217) has the molecular formula C31H22O9 and a molecular weight of 538.51 g/mol. Its IUPAC name is 4-[9-(2,3,4-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[9-(2,3,4-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,3-triol
PubChem CID172681217
Molecular FormulaC31H22O9
Molecular Weight538.51 g/mol
Exact Mass538.13
IUPAC Name4-[9-(2,3,4-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,3-triol
SMILESOc1cc(-c2cccc3c2C(c2ccc(O)c(O)c2O)(c2ccc(O)c(O)c2O)c2ccccc2-3)cc(O)c1O
InChIInChI=1S/C31H22O9/c32-21-10-8-19(26(36)29(21)39)31(20-9-11-22(33)30(40)27(20)37)18-7-2-1-4-16(18)17-6-3-5-15(25(17)31)14-12-23(34)28(38)24(35)13-14/h1-13,32-40H
InChIKeyAKQQLHDLZMPNNQ-UHFFFAOYSA-N
XLogP5.07
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 55.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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

1-(3,5-dichlorophenyl)-9,9'-spirobi[fluorene]
CID 156896575
2',7'-bis(9,9'-spirobi[fluorene]-1'-yl)-9,9'-spirobi[fluorene]
CID 141243906
2-ethyl-4-[9-(3-ethyl-2,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,3-diol
CID 154338119
2-[9-(2,6-dihydroxyphenyl)fluoren-9-yl]benzene-1,3-diol
CID 139891134
1'-(3-chlorophenyl)-9,9'-spirobi[fluorene]
CID 130380122
1'-[3-(4-chlorophenyl)phenyl]-9,9'-spirobi[fluorene]
CID 156896822
2-[9-(2-hydroxyphenyl)fluoren-9-yl]phenol
CID 14438476
2-[9-(2,5-dihydroxyphenyl)fluoren-9-yl]benzene-1,4-diol
CID 137364137
1-(3,5-dimethylphenyl)-9,9-diphenylfluorene
CID 159307684
1-(2-chlorophenyl)-9,9'-spirobi[fluorene]
CID 130380139
5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol
CID 137364150
2,4-bis(3-phenylphenyl)-6-[3-(9,9'-spirobi[fluorene]-1'-yl)phenyl]-1,3,5-triazine
CID 90059518

Frequently Asked Questions

What is the IUPAC name of 4-[9-(2,3,4-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,3-triol?
The IUPAC name of 4-[9-(2,3,4-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,3-triol (CID 172681217) is 4-[9-(2,3,4-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[9-(2,3,4-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,3-triol?
The canonical SMILES for 4-[9-(2,3,4-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,3-triol is Oc1cc(-c2cccc3c2C(c2ccc(O)c(O)c2O)(c2ccc(O)c(O)c2O)c2ccccc2-3)cc(O)c1O.
What is the InChIKey of 4-[9-(2,3,4-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,3-triol?
The InChIKey is AKQQLHDLZMPNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O9/c32-21-10-8-19(26(36)29(21)39)31(20-9-11-22(33)30(40)27(20)37)18-7-2-1-4-16(18)17-6-3-5-15(25(17)31)14-12-23(34)28(38)24(35)13-14/h1-13,32-40H.
What are the key properties of 4-[9-(2,3,4-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,3-triol?
4-[9-(2,3,4-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,3-triol has a molecular weight of 538.51 g/mol, XLogP of 5.07, 3 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(2,3,4-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,3-triol is sourced from PubChem (CID 172681217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).