ethenyl 4-[[3,5-bis[bis(4-ethenoxycarbonylphenyl)stibanyl]phenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate

C60H45O12Sb3 — CID 172855984

IUPACethenyl 4-[[3,5-bis[bis(4-ethenoxycarbonylphenyl)stibanyl]phenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate
SMILESC=COC(=O)c1ccc([Sb](c2ccc(C(=O)OC=C)cc2)c2cc([Sb](c3ccc(C(=O)OC=C)cc3)c3ccc(C(=O)OC=C)cc3)cc([Sb](c3ccc(C(=O)OC=C)cc3)c3ccc(C(=O)OC=C)cc3)c2)cc1
InChIInChI=1S/6C9H7O2.C6H3.3Sb/c6*1-2-11-9(10)8-6-4-3-5-7-8;1-2-4-6-5-3-1;;;/h6*2,4-7H,1H2;1,4-5H;;;
InChIKeyYSDRHJHFAWBBQI-UHFFFAOYSA-N
MW1323.29 g/mol
LogP5.04
Rot. Bonds21

About ethenyl 4-[[3,5-bis[bis(4-ethenoxycarbonylphenyl)stibanyl]phenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate

ethenyl 4-[[3,5-bis[bis(4-ethenoxycarbonylphenyl)stibanyl]phenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate (PubChem CID 172855984) has the molecular formula C60H45O12Sb3 and a molecular weight of 1323.29 g/mol. Its IUPAC name is ethenyl 4-[[3,5-bis[bis(4-ethenoxycarbonylphenyl)stibanyl]phenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate.

Molecular Properties

Compound Nameethenyl 4-[[3,5-bis[bis(4-ethenoxycarbonylphenyl)stibanyl]phenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate
PubChem CID172855984
Molecular FormulaC60H45O12Sb3
Molecular Weight1323.29 g/mol
Exact Mass1320.00
IUPAC Nameethenyl 4-[[3,5-bis[bis(4-ethenoxycarbonylphenyl)stibanyl]phenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate
SMILESC=COC(=O)c1ccc([Sb](c2ccc(C(=O)OC=C)cc2)c2cc([Sb](c3ccc(C(=O)OC=C)cc3)c3ccc(C(=O)OC=C)cc3)cc([Sb](c3ccc(C(=O)OC=C)cc3)c3ccc(C(=O)OC=C)cc3)c2)cc1
InChIInChI=1S/6C9H7O2.C6H3.3Sb/c6*1-2-11-9(10)8-6-4-3-5-7-8;1-2-4-6-5-3-1;;;/h6*2,4-7H,1H2;1,4-5H;;;
InChIKeyYSDRHJHFAWBBQI-UHFFFAOYSA-N
XLogP5.04
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001323.29
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 4-[[3,5-bis[bis(4-ethenoxycarbonylphenyl)stibanyl]phenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate?
The IUPAC name of ethenyl 4-[[3,5-bis[bis(4-ethenoxycarbonylphenyl)stibanyl]phenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate (CID 172855984) is ethenyl 4-[[3,5-bis[bis(4-ethenoxycarbonylphenyl)stibanyl]phenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate.
What is the SMILES notation for ethenyl 4-[[3,5-bis[bis(4-ethenoxycarbonylphenyl)stibanyl]phenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate?
The canonical SMILES for ethenyl 4-[[3,5-bis[bis(4-ethenoxycarbonylphenyl)stibanyl]phenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate is C=COC(=O)c1ccc([Sb](c2ccc(C(=O)OC=C)cc2)c2cc([Sb](c3ccc(C(=O)OC=C)cc3)c3ccc(C(=O)OC=C)cc3)cc([Sb](c3ccc(C(=O)OC=C)cc3)c3ccc(C(=O)OC=C)cc3)c2)cc1.
What is the InChIKey of ethenyl 4-[[3,5-bis[bis(4-ethenoxycarbonylphenyl)stibanyl]phenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate?
The InChIKey is YSDRHJHFAWBBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/6C9H7O2.C6H3.3Sb/c6*1-2-11-9(10)8-6-4-3-5-7-8;1-2-4-6-5-3-1;;;/h6*2,4-7H,1H2;1,4-5H;;;.
What are the key properties of ethenyl 4-[[3,5-bis[bis(4-ethenoxycarbonylphenyl)stibanyl]phenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate?
ethenyl 4-[[3,5-bis[bis(4-ethenoxycarbonylphenyl)stibanyl]phenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate has a molecular weight of 1323.29 g/mol, XLogP of 5.04, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4-[[3,5-bis[bis(4-ethenoxycarbonylphenyl)stibanyl]phenyl]-(4-ethenoxycarbonylphenyl)stibanyl]benzoate is sourced from PubChem (CID 172855984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).