1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide

C21H24I3O2- — CID 160502444

IUPAC1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide
SMILESCC1(C)CC2(CC(C)(C)c3ccc(O)cc32)c2cc(O)ccc21.I[I-]I
InChIInChI=1S/C21H24O2.I3/c1-19(2)11-21(17-9-13(22)5-7-15(17)19)12-20(3,4)16-8-6-14(23)10-18(16)21;1-3-2/h5-10,22-23H,11-12H2,1-4H3;/q;-1
InChIKeyMCACQJVWLMINIS-UHFFFAOYSA-N
MW689.13 g/mol
LogP3.52
Rot. Bonds

About 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide

1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide (PubChem CID 160502444) has the molecular formula C21H24I3O2- and a molecular weight of 689.13 g/mol. Its IUPAC name is 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide.

Molecular Properties

Compound Name1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide
PubChem CID160502444
Molecular FormulaC21H24I3O2-
Molecular Weight689.13 g/mol
Exact Mass688.89
IUPAC Name1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide
SMILESCC1(C)CC2(CC(C)(C)c3ccc(O)cc32)c2cc(O)ccc21.I[I-]I
InChIInChI=1S/C21H24O2.I3/c1-19(2)11-21(17-9-13(22)5-7-15(17)19)12-20(3,4)16-8-6-14(23)10-18(16)21;1-3-2/h5-10,22-23H,11-12H2,1-4H3;/q;-1
InChIKeyMCACQJVWLMINIS-UHFFFAOYSA-N
XLogP3.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.13
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide?
The IUPAC name of 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide (CID 160502444) is 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide.
What is the SMILES notation for 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide?
The canonical SMILES for 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide is CC1(C)CC2(CC(C)(C)c3ccc(O)cc32)c2cc(O)ccc21.I[I-]I.
What is the InChIKey of 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide?
The InChIKey is MCACQJVWLMINIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2.I3/c1-19(2)11-21(17-9-13(22)5-7-15(17)19)12-20(3,4)16-8-6-14(23)10-18(16)21;1-3-2/h5-10,22-23H,11-12H2,1-4H3;/q;-1.
What are the key properties of 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide?
1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide has a molecular weight of 689.13 g/mol, XLogP of 3.52, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide is sourced from PubChem (CID 160502444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).