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

C54H72Mo2O10 — CID 139159777

IUPACbis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate);dibenzoate
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-])c1ccccc1.O=C([O-])c1ccccc1.[Mo+2].[Mo+2]
InChIInChI=1S/2C16H24O2.2C7H6O2.2C4H8O.2Mo/c2*1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;2*8-7(9)6-4-2-1-3-5-6;2*1-2-4-5-3-1;;/h2*7-11H,1-6H3,(H,17,18);2*1-5H,(H,8,9);2*1-4H2;;/q;;;;;;2*+2/p-4
InChIKeyNXZUVVVULYGWJH-UHFFFAOYSA-J
MW1073.04 g/mol
LogP8.53
Rot. Bonds10

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

bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate);dibenzoate (PubChem CID 139159777) has the molecular formula C54H72Mo2O10 and a molecular weight of 1073.04 g/mol. Its IUPAC name is bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate);dibenzoate.

Molecular Properties

Compound Namebis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate);dibenzoate
PubChem CID139159777
Molecular FormulaC54H72Mo2O10
Molecular Weight1073.04 g/mol
Exact Mass1076.32
IUPAC Namebis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate);dibenzoate
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-])c1ccccc1.O=C([O-])c1ccccc1.[Mo+2].[Mo+2]
InChIInChI=1S/2C16H24O2.2C7H6O2.2C4H8O.2Mo/c2*1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;2*8-7(9)6-4-2-1-3-5-6;2*1-2-4-5-3-1;;/h2*7-11H,1-6H3,(H,17,18);2*1-5H,(H,8,9);2*1-4H2;;/q;;;;;;2*+2/p-4
InChIKeyNXZUVVVULYGWJH-UHFFFAOYSA-J
XLogP8.53
TPSA178.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.04
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

Oxolane;bis(ruthenium(2+));tetrakis(2-(trifluoromethyl)benzoate)
CID 139142716
Tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate
CID 139168352
Bis(2,6-bis(trifluoromethyl)benzoate);oxolane;propanoate;bis(ruthenium(2+))
CID 139168353
Bis(2,6-bis(trifluoromethyl)benzoate);butanoate;oxolane;bis(ruthenium(2+))
CID 139168354
Bis(2,6-bis(trifluoromethyl)benzoate);oxolane;bis(pentanoate);bis(ruthenium(2+))
CID 139168355
Bis(2,6-bis(trifluoromethyl)benzoate);bis(2,2-dimethylpropanoate);oxolane;bis(ruthenium(2+))
CID 139168356
Dimethyl 2',2'',5',5''-tetramethyl-[1,1':4',1'':4'',1'''-quaterphenyl]-4,4'''-dicarboxylate
CID 142611840
Ethyl 4-[2,3,4,5-tetrakis(4-ethoxycarbonylphenyl)cyclopenta-2,4-dien-1-yl]benzoate
CID 101074978
Ethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 5232762
5,22-Dioxaheptacyclo[24.8.2.29,18.03,32.07,12.015,20.024,29]octatriaconta-1,3(32),7(12),8,10,15(20),16,18,24(29),25,27,33-dodecaene-4,21-dione
CID 11203328
Tetramethyl tetraphenylene-1,4,9,12-tetracarboxylate
CID 12362873
[Cu2(3,3'-(naphthalene-2,7-diyl)dibenzoate)2]2
CID 70701315

Frequently Asked Questions

What is the IUPAC name of bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate);dibenzoate?
The IUPAC name of bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate);dibenzoate (CID 139159777) is bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate);dibenzoate.
What is the SMILES notation for bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate);dibenzoate?
The canonical SMILES for bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate);dibenzoate 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-])c1ccccc1.O=C([O-])c1ccccc1.[Mo+2].[Mo+2].
What is the InChIKey of bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate);dibenzoate?
The InChIKey is NXZUVVVULYGWJH-UHFFFAOYSA-J. The full InChI is InChI=1S/2C16H24O2.2C7H6O2.2C4H8O.2Mo/c2*1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;2*8-7(9)6-4-2-1-3-5-6;2*1-2-4-5-3-1;;/h2*7-11H,1-6H3,(H,17,18);2*1-5H,(H,8,9);2*1-4H2;;/q;;;;;;2*+2/p-4.
What are the key properties of bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate);dibenzoate?
bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate);dibenzoate has a molecular weight of 1073.04 g/mol, XLogP of 8.53, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate);dibenzoate is sourced from PubChem (CID 139159777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).