hexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))

C90H96O24Ti6 — CID 139170861

IUPAChexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/6C12H10O2.6C3H7O.6O.6Ti/c6*13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;6*1-3(2)4;;;;;;;;;;;;/h6*1-7H,8H2,(H,13,14);6*3H,1-2H3;;;;;;;;;;;;/q;;;;;;6*-1;6*-2;6*+4/p-6
InChIKeyJOXJQYFUCJBEIH-UHFFFAOYSA-H
MW1848.94 g/mol
LogP4.60
Rot. Bonds12

About hexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))

hexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+)) (PubChem CID 139170861) has the molecular formula C90H96O24Ti6 and a molecular weight of 1848.94 g/mol. Its IUPAC name is hexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+)).

Molecular Properties

Compound Namehexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))
PubChem CID139170861
Molecular FormulaC90H96O24Ti6
Molecular Weight1848.94 g/mol
Exact Mass1848.32
IUPAC Namehexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/6C12H10O2.6C3H7O.6O.6Ti/c6*13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;6*1-3(2)4;;;;;;;;;;;;/h6*1-7H,8H2,(H,13,14);6*3H,1-2H3;;;;;;;;;;;;/q;;;;;;6*-1;6*-2;6*+4/p-6
InChIKeyJOXJQYFUCJBEIH-UHFFFAOYSA-H
XLogP4.60
TPSA550.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001848.94
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Related Compounds

dicopper;methylsulfinylmethane;tetrakis(2-naphthalen-1-ylacetate);bis(2-naphthalen-1-ylacetic acid)
CID 139066806
3-methyl-1-naphthalen-1-ylbutan-2-one
CID 12922161
dibutyltin(2+);bis(2-naphthalen-1-ylacetate)
CID 175280639
3-naphthalen-1-yl-2-oxopropanoate
CID 18448912
4-[2-(2-naphthalen-1-ylacetyl)hydrazinyl]-4-oxobutanoate
CID 7948453
acetic acid;2-naphthalen-1-ylacetic acid
CID 67744523
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
4-amino-3-methyl-1-naphthalen-1-ylbutan-2-one
CID 116564413
1-naphthalen-1-ylbutan-2-one
CID 4564544
methyl (2R)-2-[(2-naphthalen-1-ylacetyl)amino]propanoate
CID 2079406
potassium;2-naphthalen-1-ylacetic acid;hydroxide
CID 174974988
(2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate
CID 29061426

Frequently Asked Questions

What is the IUPAC name of hexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))?
The IUPAC name of hexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+)) (CID 139170861) is hexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+)).
What is the SMILES notation for hexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))?
The canonical SMILES for hexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+)) is CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of hexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))?
The InChIKey is JOXJQYFUCJBEIH-UHFFFAOYSA-H. The full InChI is InChI=1S/6C12H10O2.6C3H7O.6O.6Ti/c6*13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;6*1-3(2)4;;;;;;;;;;;;/h6*1-7H,8H2,(H,13,14);6*3H,1-2H3;;;;;;;;;;;;/q;;;;;;6*-1;6*-2;6*+4/p-6.
What are the key properties of hexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))?
hexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+)) has a molecular weight of 1848.94 g/mol, XLogP of 4.60, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+)) is sourced from PubChem (CID 139170861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).