bis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)

C54H70Cl2Mo2O10 — CID 139044825

IUPACbis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
SMILESC1CCOC1.C1CCOC1.CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.[Mo+2].[Mo+2]
InChIInChI=1S/2C16H24O2.2C7H5ClO2.2C4H8O.2Mo/c2*1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;2*8-6-3-1-5(2-4-6)7(9)10;2*1-2-4-5-3-1;;/h2*7-11H,1-6H3,(H,17,18);2*1-4H,(H,9,10);2*1-4H2;;/q;;;;;;2*+2/p-4
InChIKeyBLGBBZUXLJWNOW-UHFFFAOYSA-J
MW1141.93 g/mol
LogP9.84
Rot. Bonds10

About bis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)

bis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate) (PubChem CID 139044825) has the molecular formula C54H70Cl2Mo2O10 and a molecular weight of 1141.93 g/mol. Its IUPAC name is bis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate).

Molecular Properties

Compound Namebis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
PubChem CID139044825
Molecular FormulaC54H70Cl2Mo2O10
Molecular Weight1141.93 g/mol
Exact Mass1144.25
IUPAC Namebis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
SMILESC1CCOC1.C1CCOC1.CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.[Mo+2].[Mo+2]
InChIInChI=1S/2C16H24O2.2C7H5ClO2.2C4H8O.2Mo/c2*1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;2*8-6-3-1-5(2-4-6)7(9)10;2*1-2-4-5-3-1;;/h2*7-11H,1-6H3,(H,17,18);2*1-4H,(H,9,10);2*1-4H2;;/q;;;;;;2*+2/p-4
InChIKeyBLGBBZUXLJWNOW-UHFFFAOYSA-J
XLogP9.84
TPSA178.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.93
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze bis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate) with MolForge

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Related Compounds

Dimethyl-4'-(4-butylphenyl)-6'-(4-chlorophenyl)-5'-phenyl-3'-(m-tolyl)-[1,1':2',1''-terphenyl]-4,4''-dicarboxylate
CID 86341890
Bis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044573
Bis(4-fluorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044824
Bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044827
[Mo2(O2C-Ph-p-Cl)4],2(THF)
CID 139044829
Oxolane;tetrakis(2,4,6-tri(propan-2-yl)benzoate);bis(tungsten(2+))
CID 139126703
Bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate);dibenzoate
CID 139159777
Tetrakis(3-chlorobenzoate);oxolane;bis(ruthenium(2+))
CID 139166061
bis-(2,4,6-triisopropylbenzoato-O,O')-dicopper(I,I) bis(dichlorobenzene)
CID 139181949
ethyl 4-[(E)-4-(4-chlorophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate
CID 69683017
Ethyl 4-[4-(4-chlorophenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate
CID 77691972
Ethyl 4-[2-[4-(4-tert-butylphenyl)phenyl]-2-[4-(4-chlorophenyl)-3-methylphenyl]ethenyl]benzoate
CID 90744590

Frequently Asked Questions

What is the IUPAC name of bis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)?
The IUPAC name of bis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate) (CID 139044825) is bis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate).
What is the SMILES notation for bis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)?
The canonical SMILES for bis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate) is C1CCOC1.C1CCOC1.CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1.O=C([O-])c1ccc(Cl)cc1.O=C([O-])c1ccc(Cl)cc1.[Mo+2].[Mo+2].
What is the InChIKey of bis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)?
The InChIKey is BLGBBZUXLJWNOW-UHFFFAOYSA-J. The full InChI is InChI=1S/2C16H24O2.2C7H5ClO2.2C4H8O.2Mo/c2*1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;2*8-6-3-1-5(2-4-6)7(9)10;2*1-2-4-5-3-1;;/h2*7-11H,1-6H3,(H,17,18);2*1-4H,(H,9,10);2*1-4H2;;/q;;;;;;2*+2/p-4.
What are the key properties of bis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)?
bis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate) has a molecular weight of 1141.93 g/mol, XLogP of 9.84, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate) is sourced from PubChem (CID 139044825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).