bis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+))

C140H110N2O28Ti6 — CID 139141932

IUPACbis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+))
SMILESCC#N.CC#N.CC(C)[O-].CC(C)[O-].O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.[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/10C13H10O2.2C3H7O.2C2H3N.6O.6Ti/c10*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*1-3(2)4;2*1-2-3;;;;;;;;;;;;/h10*1-9H,(H,14,15);2*3H,1-2H3;2*1H3;;;;;;;;;;;;/q;;;;;;;;;;2*-1;;;6*-2;6*+4/p-10
InChIKeyFCDYMORTLYTFPX-UHFFFAOYSA-D
MW2555.61 g/mol
LogP17.01
Rot. Bonds20

About bis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+))

bis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+)) (PubChem CID 139141932) has the molecular formula C140H110N2O28Ti6 and a molecular weight of 2555.61 g/mol. Its IUPAC name is bis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+)).

Molecular Properties

Compound Namebis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+))
PubChem CID139141932
Molecular FormulaC140H110N2O28Ti6
Molecular Weight2555.61 g/mol
Exact Mass2554.41
IUPAC Namebis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+))
SMILESCC#N.CC#N.CC(C)[O-].CC(C)[O-].O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.[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/10C13H10O2.2C3H7O.2C2H3N.6O.6Ti/c10*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*1-3(2)4;2*1-2-3;;;;;;;;;;;;/h10*1-9H,(H,14,15);2*3H,1-2H3;2*1H3;;;;;;;;;;;;/q;;;;;;;;;;2*-1;;;6*-2;6*+4/p-10
InChIKeyFCDYMORTLYTFPX-UHFFFAOYSA-D
XLogP17.01
TPSA666.00 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002555.61
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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Related Compounds

Tetrakis(acetonitrile);tetrakis(manganese(2+));bis(manganese(3+));bis(oxygen(2-));decabenzoate
CID 139054371
manganese;tris(manganese(3+));tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);tris(oxygen(2-));tetraacetate
CID 139134052
[Fe4(O2Cbiph)8(THF)2]
CID 139141508
[Fe3(O2Cbiph)6(MeCN)4]CH2Cl2
CID 139141514
[Fe3(O2Cbiph)6(dme)2]
CID 139141516
Decakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+))
CID 139141933
Tetrakis(acetonitrile);tetrakis(manganese(2+));bis(manganese(3+));bis(oxygen(2-));decabenzoate
CID 139163450
Hexakis(naphthalene-1-carboxylate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))
CID 139170860
Oxygen(2-);octakis(propan-2-olate);tris(titanium(4+));dibenzoate
CID 139175137
Disilver;bis(acetonitrile);decakis(oxygen(2-));octakis(titanium(4+));bis(triphenylphosphanium);tetradecabenzoate
CID 168342413
Disilver;tetrakis(acetonitrile);tetradecakis(4-tert-butylbenzoate);decakis(oxygen(2-));octakis(titanium(4+));bis(triphenylphosphanium)
CID 168342414
Disilver;bis(acetonitrile);decakis(oxygen(2-));octakis(titanium(4+));bis(tris(3-methylphenyl)phosphanium);tetradecabenzoate
CID 168342415

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+))?
The IUPAC name of bis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+)) (CID 139141932) is bis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+)).
What is the SMILES notation for bis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+))?
The canonical SMILES for bis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+)) is CC#N.CC#N.CC(C)[O-].CC(C)[O-].O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.[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 bis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+))?
The InChIKey is FCDYMORTLYTFPX-UHFFFAOYSA-D. The full InChI is InChI=1S/10C13H10O2.2C3H7O.2C2H3N.6O.6Ti/c10*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*1-3(2)4;2*1-2-3;;;;;;;;;;;;/h10*1-9H,(H,14,15);2*3H,1-2H3;2*1H3;;;;;;;;;;;;/q;;;;;;;;;;2*-1;;;6*-2;6*+4/p-10.
What are the key properties of bis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+))?
bis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+)) has a molecular weight of 2555.61 g/mol, XLogP of 17.01, 20 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);hexakis(oxygen(2-));decakis(2-phenylbenzoate);bis(propan-2-olate);hexakis(titanium(4+)) is sourced from PubChem (CID 139141932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).