9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+))

C32H48O10Ti2 — CID 102375541

IUPAC9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+))
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.[Ti+4].[Ti+4]
InChIInChI=1S/C14H8O4.6C3H7O.2Ti/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16;6*1-3(2)4;;/h1-6,15-16H;6*3H,1-2H3;;/q;6*-1;2*+4/p-2
InChIKeyPDINXZSVIPQMFD-UHFFFAOYSA-L
MW688.46 g/mol
LogP-0.87
Rot. Bonds

About 9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+))

9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+)) (PubChem CID 102375541) has the molecular formula C32H48O10Ti2 and a molecular weight of 688.46 g/mol. Its IUPAC name is 9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+)).

Molecular Properties

Compound Name9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+))
PubChem CID102375541
Molecular FormulaC32H48O10Ti2
Molecular Weight688.46 g/mol
Exact Mass688.22
IUPAC Name9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+))
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.[Ti+4].[Ti+4]
InChIInChI=1S/C14H8O4.6C3H7O.2Ti/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16;6*1-3(2)4;;/h1-6,15-16H;6*3H,1-2H3;;/q;6*-1;2*+4/p-2
InChIKeyPDINXZSVIPQMFD-UHFFFAOYSA-L
XLogP-0.87
TPSA218.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.46
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylformamide;tris(9,10-dioxoanthracene-1,8-diolate);bis(iron(3+));hydrate
CID 139202102
CID 67824005
CID 67824005
tris(cobalt(2+));tris(N,N-dimethylformamide);bis(9,10-dioxoanthracene-1,8-diolate);pyridine;diacetate
CID 139202098
(9-oxofluoren-4-yl)boronic acid
CID 67270754
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
1-(1-bromoethyl)anthracene-9,10-dione
CID 23511068
1-propan-2-ylsulfanylanthracene-9,10-dione
CID 70427473
1,8-difluoroanthracene-9,10-dione
CID 10911747
methyl (9-oxofluoren-4-yl) carbonate
CID 67416838
9-oxo-10H-anthracen-10-ylium-1-olate
CID 102189544
1,8-diphenylanthracene-9,10-dione
CID 12637584
anthracene-9,10-dione;hydrofluoride
CID 172728823

Frequently Asked Questions

What is the IUPAC name of 9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+))?
The IUPAC name of 9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+)) (CID 102375541) is 9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+)).
What is the SMILES notation for 9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+))?
The canonical SMILES for 9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+)) is CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21.[Ti+4].[Ti+4].
What is the InChIKey of 9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+))?
The InChIKey is PDINXZSVIPQMFD-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H8O4.6C3H7O.2Ti/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16;6*1-3(2)4;;/h1-6,15-16H;6*3H,1-2H3;;/q;6*-1;2*+4/p-2.
What are the key properties of 9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+))?
9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+)) has a molecular weight of 688.46 g/mol, XLogP of -0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxoanthracene-1,8-diolate;hexakis(propan-2-olate);bis(titanium(4+)) is sourced from PubChem (CID 102375541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).