prop-1-en-2-yl 4-[[3,5-bis[bis(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]phenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]benzoate

C66H57Bi3O12 — CID 172714027

IUPACprop-1-en-2-yl 4-[[3,5-bis[bis(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]phenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]benzoate
SMILESC=C(C)OC(=O)c1ccc([Bi](c2ccc(C(=O)OC(=C)C)cc2)c2cc([Bi](c3ccc(C(=O)OC(=C)C)cc3)c3ccc(C(=O)OC(=C)C)cc3)cc([Bi](c3ccc(C(=O)OC(=C)C)cc3)c3ccc(C(=O)OC(=C)C)cc3)c2)cc1
InChIInChI=1S/6C10H9O2.C6H3.3Bi/c6*1-8(2)12-10(11)9-6-4-3-5-7-9;1-2-4-6-5-3-1;;;/h6*4-7H,1H2,2H3;1,4-5H;;;
InChIKeyFPUWJSZQQLUAIL-UHFFFAOYSA-N
MW1669.11 g/mol
LogP7.38
Rot. Bonds21

About prop-1-en-2-yl 4-[[3,5-bis[bis(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]phenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]benzoate

prop-1-en-2-yl 4-[[3,5-bis[bis(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]phenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]benzoate (PubChem CID 172714027) has the molecular formula C66H57Bi3O12 and a molecular weight of 1669.11 g/mol. Its IUPAC name is prop-1-en-2-yl 4-[[3,5-bis[bis(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]phenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]benzoate.

Molecular Properties

Compound Nameprop-1-en-2-yl 4-[[3,5-bis[bis(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]phenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]benzoate
PubChem CID172714027
Molecular FormulaC66H57Bi3O12
Molecular Weight1669.11 g/mol
Exact Mass1668.33
IUPAC Nameprop-1-en-2-yl 4-[[3,5-bis[bis(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]phenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]benzoate
SMILESC=C(C)OC(=O)c1ccc([Bi](c2ccc(C(=O)OC(=C)C)cc2)c2cc([Bi](c3ccc(C(=O)OC(=C)C)cc3)c3ccc(C(=O)OC(=C)C)cc3)cc([Bi](c3ccc(C(=O)OC(=C)C)cc3)c3ccc(C(=O)OC(=C)C)cc3)c2)cc1
InChIInChI=1S/6C10H9O2.C6H3.3Bi/c6*1-8(2)12-10(11)9-6-4-3-5-7-9;1-2-4-6-5-3-1;;;/h6*4-7H,1H2,2H3;1,4-5H;;;
InChIKeyFPUWJSZQQLUAIL-UHFFFAOYSA-N
XLogP7.38
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001669.11
LogP ≤ 57.38
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'}

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Related Compounds

prop-1-en-2-yl 4-formylbenzoate
CID 11469547
prop-1-en-2-yl 4-[[4-bis[(4-prop-1-en-2-yloxycarbonylphenyl)sulfanyl]stibanylphenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)sulfanylstibanyl]sulfanylbenzoate
CID 172682306
prop-1-en-2-yl 3-nitrobenzoate
CID 11413099
benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251
3-oxobut-1-en-2-yl benzoate
CID 12671077
acetyl 4-bromobenzoate
CID 12637961
5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 141440230
CID 162308474
CID 162308474
(4-methylphenyl) 2-methyl-4-(4-prop-1-en-2-yloxycarbonyloxybenzoyl)oxybenzoate
CID 145123611
1-(4-methylbenzoyl)oxyethenylphosphonic acid
CID 141115940
methyl 4-[[4-(3-oxobutanoyloxycarbonyl)phenoxy]methoxy]benzoate
CID 59156957
sulfanylmethyl 4-prop-1-en-2-ylbenzoate
CID 129179743

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 4-[[3,5-bis[bis(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]phenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]benzoate?
The IUPAC name of prop-1-en-2-yl 4-[[3,5-bis[bis(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]phenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]benzoate (CID 172714027) is prop-1-en-2-yl 4-[[3,5-bis[bis(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]phenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]benzoate.
What is the SMILES notation for prop-1-en-2-yl 4-[[3,5-bis[bis(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]phenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]benzoate?
The canonical SMILES for prop-1-en-2-yl 4-[[3,5-bis[bis(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]phenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]benzoate is C=C(C)OC(=O)c1ccc([Bi](c2ccc(C(=O)OC(=C)C)cc2)c2cc([Bi](c3ccc(C(=O)OC(=C)C)cc3)c3ccc(C(=O)OC(=C)C)cc3)cc([Bi](c3ccc(C(=O)OC(=C)C)cc3)c3ccc(C(=O)OC(=C)C)cc3)c2)cc1.
What is the InChIKey of prop-1-en-2-yl 4-[[3,5-bis[bis(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]phenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]benzoate?
The InChIKey is FPUWJSZQQLUAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/6C10H9O2.C6H3.3Bi/c6*1-8(2)12-10(11)9-6-4-3-5-7-9;1-2-4-6-5-3-1;;;/h6*4-7H,1H2,2H3;1,4-5H;;;.
What are the key properties of prop-1-en-2-yl 4-[[3,5-bis[bis(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]phenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]benzoate?
prop-1-en-2-yl 4-[[3,5-bis[bis(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]phenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]benzoate has a molecular weight of 1669.11 g/mol, XLogP of 7.38, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 4-[[3,5-bis[bis(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]phenyl]-(4-prop-1-en-2-yloxycarbonylphenyl)bismuthanyl]benzoate is sourced from PubChem (CID 172714027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).