4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol

C40H38O5 — CID 158834073

IUPAC4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol
SMILESCC.CC(C)c1ccc(O)c2ccccc12.Oc1ccc(C2(c3ccc(O)c(O)c3)c3ccccc3-c3ccccc32)cc1O
InChIInChI=1S/C25H18O4.C13H14O.C2H6/c26-21-11-9-15(13-23(21)28)25(16-10-12-22(27)24(29)14-16)19-7-3-1-5-17(19)18-6-2-4-8-20(18)25;1-9(2)10-7-8-13(14)12-6-4-3-5-11(10)12;1-2/h1-14,26-29H;3-9,14H,1-2H3;1-2H3
InChIKeyIXKHSNIATNFUNX-UHFFFAOYSA-N
MW598.74 g/mol
LogP9.57
Rot. Bonds3

About 4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol

4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol (PubChem CID 158834073) has the molecular formula C40H38O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is 4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol.

Molecular Properties

Compound Name4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol
PubChem CID158834073
Molecular FormulaC40H38O5
Molecular Weight598.74 g/mol
Exact Mass598.27
IUPAC Name4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol
SMILESCC.CC(C)c1ccc(O)c2ccccc12.Oc1ccc(C2(c3ccc(O)c(O)c3)c3ccccc3-c3ccccc32)cc1O
InChIInChI=1S/C25H18O4.C13H14O.C2H6/c26-21-11-9-15(13-23(21)28)25(16-10-12-22(27)24(29)14-16)19-7-3-1-5-17(19)18-6-2-4-8-20(18)25;1-9(2)10-7-8-13(14)12-6-4-3-5-11(10)12;1-2/h1-14,26-29H;3-9,14H,1-2H3;1-2H3
InChIKeyIXKHSNIATNFUNX-UHFFFAOYSA-N
XLogP9.57
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 59.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

4-[9-[4-[4-[9-[4-hydroxy-3-(hydroxymethyl)phenyl]fluoren-9-yl]phenyl]phenyl]fluoren-9-yl]benzene-1,2-diol
CID 170225979
2-bromo-4-[9-(3-bromo-4-hydroxyphenyl)fluoren-9-yl]phenol
CID 23496560
9,9-bis[3,5-bis[3,5-di(propan-2-yl)phenyl]phenyl]fluorene
CID 58142028
4-[9-[4-hydroxy-3-(trifluoromethyl)phenyl]fluoren-9-yl]-2-(trifluoromethyl)phenol
CID 87557614
3-[4-[9-[4-(4-hydroxynaphthalen-2-yl)phenyl]fluoren-9-yl]phenyl]naphthalen-1-ol
CID 69231580
anthracen-1-ol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane
CID 158196216
anthracene-1,8-diol;ethane;6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-ol;propane
CID 159179801
2-butyl-4-[9-(3-butyl-4-hydroxyphenyl)fluoren-9-yl]phenol
CID 18410576
N-propan-2-yl-4-[9-[4-(propan-2-ylamino)phenyl]fluoren-9-yl]aniline
CID 18790916
9,9-bis(3,4-ditert-butylphenyl)fluorene
CID 164732300
4-[9-(4-hydroxy-3-methylphenyl)fluoren-9-yl]-2,3-dimethylphenol
CID 71231529
5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol
CID 137364150

Frequently Asked Questions

What is the IUPAC name of 4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol?
The IUPAC name of 4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol (CID 158834073) is 4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol.
What is the SMILES notation for 4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol?
The canonical SMILES for 4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol is CC.CC(C)c1ccc(O)c2ccccc12.Oc1ccc(C2(c3ccc(O)c(O)c3)c3ccccc3-c3ccccc32)cc1O.
What is the InChIKey of 4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol?
The InChIKey is IXKHSNIATNFUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O4.C13H14O.C2H6/c26-21-11-9-15(13-23(21)28)25(16-10-12-22(27)24(29)14-16)19-7-3-1-5-17(19)18-6-2-4-8-20(18)25;1-9(2)10-7-8-13(14)12-6-4-3-5-11(10)12;1-2/h1-14,26-29H;3-9,14H,1-2H3;1-2H3.
What are the key properties of 4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol?
4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol has a molecular weight of 598.74 g/mol, XLogP of 9.57, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(3,4-dihydroxyphenyl)fluoren-9-yl]benzene-1,2-diol;ethane;4-propan-2-ylnaphthalen-1-ol is sourced from PubChem (CID 158834073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).