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

C58H76Mo2O10 — CID 139044573

IUPACbis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
SMILESC1CCOC1.C1CCOC1.C=Cc1ccc(C(=O)[O-])cc1.C=Cc1ccc(C(=O)[O-])cc1.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.[Mo+2].[Mo+2]
InChIInChI=1S/2C16H24O2.2C9H8O2.2C4H8O.2Mo/c2*1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;2*1-2-7-3-5-8(6-4-7)9(10)11;2*1-2-4-5-3-1;;/h2*7-11H,1-6H3,(H,17,18);2*2-6H,1H2,(H,10,11);2*1-4H2;;/q;;;;;;2*+2/p-4
InChIKeyZXHDINZSRKODHH-UHFFFAOYSA-J
MW1125.12 g/mol
LogP9.82
Rot. Bonds12

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

bis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate) (PubChem CID 139044573) has the molecular formula C58H76Mo2O10 and a molecular weight of 1125.12 g/mol. Its IUPAC name is bis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate).

Molecular Properties

Compound Namebis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
PubChem CID139044573
Molecular FormulaC58H76Mo2O10
Molecular Weight1125.12 g/mol
Exact Mass1128.35
IUPAC Namebis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
SMILESC1CCOC1.C1CCOC1.C=Cc1ccc(C(=O)[O-])cc1.C=Cc1ccc(C(=O)[O-])cc1.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.[Mo+2].[Mo+2]
InChIInChI=1S/2C16H24O2.2C9H8O2.2C4H8O.2Mo/c2*1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;2*1-2-7-3-5-8(6-4-7)9(10)11;2*1-2-4-5-3-1;;/h2*7-11H,1-6H3,(H,17,18);2*2-6H,1H2,(H,10,11);2*1-4H2;;/q;;;;;;2*+2/p-4
InChIKeyZXHDINZSRKODHH-UHFFFAOYSA-J
XLogP9.82
TPSA178.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.12
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)?
The IUPAC name of bis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate) (CID 139044573) is bis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate).
What is the SMILES notation for bis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)?
The canonical SMILES for bis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate) is C1CCOC1.C1CCOC1.C=Cc1ccc(C(=O)[O-])cc1.C=Cc1ccc(C(=O)[O-])cc1.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.[Mo+2].[Mo+2].
What is the InChIKey of bis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)?
The InChIKey is ZXHDINZSRKODHH-UHFFFAOYSA-J. The full InChI is InChI=1S/2C16H24O2.2C9H8O2.2C4H8O.2Mo/c2*1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6;2*1-2-7-3-5-8(6-4-7)9(10)11;2*1-2-4-5-3-1;;/h2*7-11H,1-6H3,(H,17,18);2*2-6H,1H2,(H,10,11);2*1-4H2;;/q;;;;;;2*+2/p-4.
What are the key properties of bis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)?
bis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate) has a molecular weight of 1125.12 g/mol, XLogP of 9.82, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate) is sourced from PubChem (CID 139044573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).