5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol

C35H36O2 — CID 139269610

IUPAC5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol
SMILESCc1cc(C)c(-c2ccc3c(c2O)C2(CC3)CCc3ccc(-c4c(C)cc(C)cc4C)c(O)c32)c(C)c1
InChIInChI=1S/C35H36O2/c1-19-15-21(3)29(22(4)16-19)27-9-7-25-11-13-35(31(25)33(27)36)14-12-26-8-10-28(34(37)32(26)35)30-23(5)17-20(2)18-24(30)6/h7-10,15-18,36-37H,11-14H2,1-6H3
InChIKeyUEKPGZQKIMOLHM-UHFFFAOYSA-N
MW488.67 g/mol
LogP8.46
Rot. Bonds2

About 5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol

5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol (PubChem CID 139269610) has the molecular formula C35H36O2 and a molecular weight of 488.67 g/mol. Its IUPAC name is 5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol.

Molecular Properties

Compound Name5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol
PubChem CID139269610
Molecular FormulaC35H36O2
Molecular Weight488.67 g/mol
Exact Mass488.27
IUPAC Name5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol
SMILESCc1cc(C)c(-c2ccc3c(c2O)C2(CC3)CCc3ccc(-c4c(C)cc(C)cc4C)c(O)c32)c(C)c1
InChIInChI=1S/C35H36O2/c1-19-15-21(3)29(22(4)16-19)27-9-7-25-11-13-35(31(25)33(27)36)14-12-26-8-10-28(34(37)32(26)35)30-23(5)17-20(2)18-24(30)6/h7-10,15-18,36-37H,11-14H2,1-6H3
InChIKeyUEKPGZQKIMOLHM-UHFFFAOYSA-N
XLogP8.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol?
The IUPAC name of 5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol (CID 139269610) is 5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol.
What is the SMILES notation for 5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol?
The canonical SMILES for 5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol is Cc1cc(C)c(-c2ccc3c(c2O)C2(CC3)CCc3ccc(-c4c(C)cc(C)cc4C)c(O)c32)c(C)c1.
What is the InChIKey of 5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol?
The InChIKey is UEKPGZQKIMOLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O2/c1-19-15-21(3)29(22(4)16-19)27-9-7-25-11-13-35(31(25)33(27)36)14-12-26-8-10-28(34(37)32(26)35)30-23(5)17-20(2)18-24(30)6/h7-10,15-18,36-37H,11-14H2,1-6H3.
What are the key properties of 5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol?
5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol has a molecular weight of 488.67 g/mol, XLogP of 8.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol is sourced from PubChem (CID 139269610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).