4,4',6,6'-tetraiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol

C21H20I4O2 — CID 167154756

IUPAC4,4',6,6'-tetraiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol
SMILESCC1(C)CC2(CC(C)(C)c3cc(I)c(O)c(I)c32)c2c1cc(I)c(O)c2I
InChIInChI=1S/C21H20I4O2/c1-19(2)7-21(13-9(19)5-11(22)17(26)15(13)24)8-20(3,4)10-6-12(23)18(27)16(25)14(10)21/h5-6,26-27H,7-8H2,1-4H3
InChIKeyYLPRKIYAQRHYJE-UHFFFAOYSA-N
MW812.00 g/mol
LogP7.16
Rot. Bonds

About 4,4',6,6'-tetraiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol

4,4',6,6'-tetraiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol (PubChem CID 167154756) has the molecular formula C21H20I4O2 and a molecular weight of 812.00 g/mol. Its IUPAC name is 4,4',6,6'-tetraiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol.

Molecular Properties

Compound Name4,4',6,6'-tetraiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol
PubChem CID167154756
Molecular FormulaC21H20I4O2
Molecular Weight812.00 g/mol
Exact Mass811.76
IUPAC Name4,4',6,6'-tetraiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol
SMILESCC1(C)CC2(CC(C)(C)c3cc(I)c(O)c(I)c32)c2c1cc(I)c(O)c2I
InChIInChI=1S/C21H20I4O2/c1-19(2)7-21(13-9(19)5-11(22)17(26)15(13)24)8-20(3,4)10-6-12(23)18(27)16(25)14(10)21/h5-6,26-27H,7-8H2,1-4H3
InChIKeyYLPRKIYAQRHYJE-UHFFFAOYSA-N
XLogP7.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.00
LogP ≤ 57.16
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 4,4',6,6'-tetraiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol?
The IUPAC name of 4,4',6,6'-tetraiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol (CID 167154756) is 4,4',6,6'-tetraiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol.
What is the SMILES notation for 4,4',6,6'-tetraiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol?
The canonical SMILES for 4,4',6,6'-tetraiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol is CC1(C)CC2(CC(C)(C)c3cc(I)c(O)c(I)c32)c2c1cc(I)c(O)c2I.
What is the InChIKey of 4,4',6,6'-tetraiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol?
The InChIKey is YLPRKIYAQRHYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20I4O2/c1-19(2)7-21(13-9(19)5-11(22)17(26)15(13)24)8-20(3,4)10-6-12(23)18(27)16(25)14(10)21/h5-6,26-27H,7-8H2,1-4H3.
What are the key properties of 4,4',6,6'-tetraiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol?
4,4',6,6'-tetraiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol has a molecular weight of 812.00 g/mol, XLogP of 7.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4',6,6'-tetraiodo-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol is sourced from PubChem (CID 167154756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).