methanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate

C69H84I4O15 — CID 139092651

IUPACmethanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate
SMILESCO.Cc1cc(C)c([I+]c2c(C)cccc2C(=O)[O-])c(C)c1.Cc1cc(C)c([I+]c2c(C)cccc2C(=O)[O-])c(C)c1.Cc1cc(C)c([I+]c2c(C)cccc2C(=O)[O-])c(C)c1.Cc1cc(C)c([I+]c2c(C)cccc2C(=O)[O-])c(C)c1.O.O.O.O.O.O
InChIInChI=1S/4C17H17IO2.CH4O.6H2O/c4*1-10-8-12(3)15(13(4)9-10)18-16-11(2)6-5-7-14(16)17(19)20;1-2;;;;;;/h4*5-9H,1-4H3;2H,1H3;6*1H2
InChIKeyQKAGMGOYQLGDLA-UHFFFAOYSA-N
MW1661.03 g/mol
LogP-7.69
Rot. Bonds12

About methanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate

methanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate (PubChem CID 139092651) has the molecular formula C69H84I4O15 and a molecular weight of 1661.03 g/mol. Its IUPAC name is methanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate.

Molecular Properties

Compound Namemethanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate
PubChem CID139092651
Molecular FormulaC69H84I4O15
Molecular Weight1661.03 g/mol
Exact Mass1660.20
IUPAC Namemethanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate
SMILESCO.Cc1cc(C)c([I+]c2c(C)cccc2C(=O)[O-])c(C)c1.Cc1cc(C)c([I+]c2c(C)cccc2C(=O)[O-])c(C)c1.Cc1cc(C)c([I+]c2c(C)cccc2C(=O)[O-])c(C)c1.Cc1cc(C)c([I+]c2c(C)cccc2C(=O)[O-])c(C)c1.O.O.O.O.O.O
InChIInChI=1S/4C17H17IO2.CH4O.6H2O/c4*1-10-8-12(3)15(13(4)9-10)18-16-11(2)6-5-7-14(16)17(19)20;1-2;;;;;;/h4*5-9H,1-4H3;2H,1H3;6*1H2
InChIKeyQKAGMGOYQLGDLA-UHFFFAOYSA-N
XLogP-7.69
TPSA369.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001661.03
LogP ≤ 5-7.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,2,4,5-Tetrakis(4-carboxyphenyl)benzene
CID 45377724
4-(4-(3,5-Bis(4-(4-carboxyphenyl)phenyl)phenyl)phenyl)benzoic acid
CID 59567202
Ramizol
CID 53240412
Basolite(R) Z377
CID 163323435
Bis(benzoyloxy)(triphenyl)-lambda~5~-stibane
CID 16685126
3-[Bis[(2,2,2-trifluoroacetyl)oxy]-lambda3-iodanyl]benzoic acid
CID 139090564
3',4',5',6'-Tetrakis(4-carboxyphenyl)-[1,1':2',1''-terphenyl]-4,4''-dicarboxylic acid
CID 15471410
1,2,3,4-Tetrakis(4-carboxyphenyl)benzene
CID 90002633
5',5''-Bis(4-carboxyphenyl)-[1,1':3',1'':3'',1'''-quaterphenyl]-4,4'''-dicarboxylic acid
CID 90005579
5',5'''-Bis(4-carboxyphenyl)-5''-(4,4''-dicarboxy-[1,1':3',1''-terphenyl]-5'-yl)-[1,1':3',1'':3'',1''':3''',1''''-quinquephenyl]-4,4''''-dicarboxylic acid
CID 101966743
[1,1'-Biphenyl]-4-carboxylic acid, 4'-[1,2,2-tris(4'-carboxy[1,1'-biphenyl]-4-yl)ethenyl]-
CID 102359058
1,1,2,2-Tetrakis(4-(4-carboxyphenyl)phenyl) ethane
CID 123995645

Frequently Asked Questions

What is the IUPAC name of methanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate?
The IUPAC name of methanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate (CID 139092651) is methanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate.
What is the SMILES notation for methanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate?
The canonical SMILES for methanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate is CO.Cc1cc(C)c([I+]c2c(C)cccc2C(=O)[O-])c(C)c1.Cc1cc(C)c([I+]c2c(C)cccc2C(=O)[O-])c(C)c1.Cc1cc(C)c([I+]c2c(C)cccc2C(=O)[O-])c(C)c1.Cc1cc(C)c([I+]c2c(C)cccc2C(=O)[O-])c(C)c1.O.O.O.O.O.O.
What is the InChIKey of methanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate?
The InChIKey is QKAGMGOYQLGDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H17IO2.CH4O.6H2O/c4*1-10-8-12(3)15(13(4)9-10)18-16-11(2)6-5-7-14(16)17(19)20;1-2;;;;;;/h4*5-9H,1-4H3;2H,1H3;6*1H2.
What are the key properties of methanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate?
methanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate has a molecular weight of 1661.03 g/mol, XLogP of -7.69, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;tetrakis(3-methyl-2-(2,4,6-trimethylphenyl)iodoniobenzoate);hexahydrate is sourced from PubChem (CID 139092651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).