hexakis(naphthalene-1-carboxylate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))

C84H84O24Ti6 — CID 139170860

IUPAChexakis(naphthalene-1-carboxylate);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-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.[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/6C11H8O2.6C3H7O.6O.6Ti/c6*12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;6*1-3(2)4;;;;;;;;;;;;/h6*1-7H,(H,12,13);6*3H,1-2H3;;;;;;;;;;;;/q;;;;;;6*-1;6*-2;6*+4/p-6
InChIKeyPWLVLHUFUNXCBE-UHFFFAOYSA-H
MW1764.77 g/mol
LogP5.02
Rot. Bonds6

About hexakis(naphthalene-1-carboxylate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))

hexakis(naphthalene-1-carboxylate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+)) (PubChem CID 139170860) has the molecular formula C84H84O24Ti6 and a molecular weight of 1764.77 g/mol. Its IUPAC name is hexakis(naphthalene-1-carboxylate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+)).

Molecular Properties

Compound Namehexakis(naphthalene-1-carboxylate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))
PubChem CID139170860
Molecular FormulaC84H84O24Ti6
Molecular Weight1764.77 g/mol
Exact Mass1764.22
IUPAC Namehexakis(naphthalene-1-carboxylate);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-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.[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/6C11H8O2.6C3H7O.6O.6Ti/c6*12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;6*1-3(2)4;;;;;;;;;;;;/h6*1-7H,(H,12,13);6*3H,1-2H3;;;;;;;;;;;;/q;;;;;;6*-1;6*-2;6*+4/p-6
InChIKeyPWLVLHUFUNXCBE-UHFFFAOYSA-H
XLogP5.02
TPSA550.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001764.77
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Related Compounds

Sodium tetrakis(naphthalene-1-carbonyloxy)boranuide
CID 140030179
[Cu2(3,3'-(naphthalene-2,7-diyl)dibenzoate)2]2
CID 70701315
manganese;tris(manganese(3+));tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);tris(oxygen(2-));tetraacetate
CID 139134052
Tetrakis(oxygen(2-));phthalate;decakis(propan-2-olate);bis(2-propan-2-yloxycarbonylbenzoate);hexakis(titanium(4+))
CID 139137674
[Fe4(O2Cbiph)8(THF)2]
CID 139141508
[Fe3(O2Cbiph)6(dme)2]
CID 139141516
Decakis(4-tert-butylbenzoate);hexakis(oxygen(2-));bis(propan-2-olate);hexakis(titanium(4+))
CID 139141933
(R,Lambda)-(Tol2Bobbinap)Ti(OiPr)2
CID 139162411
Hexakis(2-naphthalen-1-ylacetate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))
CID 139170861
Bis(anthracene-9-carboxylate);ethanol;bis(oxygen(2-));uranium
CID 139174331
Bis(anthracene-9-carboxylate);methanol;methanolate;tetrakis(oxygen(2-));uranium
CID 139174332
Tetrakis(anthracene-9-carboxylate);methanol;tetrakis(oxygen(2-));uranium;dihydrate
CID 139174333

Frequently Asked Questions

What is the IUPAC name of hexakis(naphthalene-1-carboxylate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))?
The IUPAC name of hexakis(naphthalene-1-carboxylate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+)) (CID 139170860) is hexakis(naphthalene-1-carboxylate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+)).
What is the SMILES notation for hexakis(naphthalene-1-carboxylate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))?
The canonical SMILES for hexakis(naphthalene-1-carboxylate);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-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1cccc2ccccc12.[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(naphthalene-1-carboxylate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))?
The InChIKey is PWLVLHUFUNXCBE-UHFFFAOYSA-H. The full InChI is InChI=1S/6C11H8O2.6C3H7O.6O.6Ti/c6*12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;6*1-3(2)4;;;;;;;;;;;;/h6*1-7H,(H,12,13);6*3H,1-2H3;;;;;;;;;;;;/q;;;;;;6*-1;6*-2;6*+4/p-6.
What are the key properties of hexakis(naphthalene-1-carboxylate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+))?
hexakis(naphthalene-1-carboxylate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+)) has a molecular weight of 1764.77 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(naphthalene-1-carboxylate);hexakis(oxygen(2-));hexakis(propan-2-olate);hexakis(titanium(4+)) is sourced from PubChem (CID 139170860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).