[4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate

C60H45Bi3O12S6 — CID 172856676

IUPAC[4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(S[Bi](Sc2ccc(OC(=O)C=C)cc2)c2cc([Bi](Sc3ccc(OC(=O)C=C)cc3)Sc3ccc(OC(=O)C=C)cc3)cc([Bi](Sc3ccc(OC(=O)C=C)cc3)Sc3ccc(OC(=O)C=C)cc3)c2)cc1
InChIInChI=1S/6C9H8O2S.C6H3.3Bi/c6*1-2-9(10)11-7-3-5-8(12)6-4-7;1-2-4-6-5-3-1;;;/h6*2-6,12H,1H2;1,4-5H;;;/q;;;;;;;3*+2/p-6
InChIKeyYUJQRFPTETYLGR-UHFFFAOYSA-H
MW1777.35 g/mol
LogP12.07
Rot. Bonds27

About [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate

[4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate (PubChem CID 172856676) has the molecular formula C60H45Bi3O12S6 and a molecular weight of 1777.35 g/mol. Its IUPAC name is [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate
PubChem CID172856676
Molecular FormulaC60H45Bi3O12S6
Molecular Weight1777.35 g/mol
Exact Mass1776.06
IUPAC Name[4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(S[Bi](Sc2ccc(OC(=O)C=C)cc2)c2cc([Bi](Sc3ccc(OC(=O)C=C)cc3)Sc3ccc(OC(=O)C=C)cc3)cc([Bi](Sc3ccc(OC(=O)C=C)cc3)Sc3ccc(OC(=O)C=C)cc3)c2)cc1
InChIInChI=1S/6C9H8O2S.C6H3.3Bi/c6*1-2-9(10)11-7-3-5-8(12)6-4-7;1-2-4-6-5-3-1;;;/h6*2-6,12H,1H2;1,4-5H;;;/q;;;;;;;3*+2/p-6
InChIKeyYUJQRFPTETYLGR-UHFFFAOYSA-H
XLogP12.07
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001777.35
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanylphenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate
CID 172785244
[4-[[3,5-bis[bis(4-prop-2-enoyloxyphenyl)bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)bismuthanyl]phenyl] prop-2-enoate
CID 172712848
[4-[4-(4-prop-2-enoyloxyphenyl)sulfanylphenyl]sulfanylphenyl] prop-2-enoate
CID 59739086
[4-[bis(4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 90224723
[4-[[3,5-bis[bis(4-prop-2-enoyloxyphenyl)stibanyl]phenyl]-(4-prop-2-enoyloxyphenyl)stibanyl]phenyl] prop-2-enoate
CID 172799970
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
(4-hydroxyphenyl) prop-2-enoate;methoxymethane
CID 67882332
[4-[[3,5-bis[bis(4-prop-2-enoyloxyphenoxy)stibanyl]phenyl]-(4-prop-2-enoyloxyphenoxy)stibanyl]oxyphenyl] prop-2-enoate
CID 172790099
[4-[2-[3,5-di(prop-2-enoyloxy)phenyl]ethyl]phenyl] prop-2-enoate
CID 126633239
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] prop-2-enoate
CID 121370037
(4-prop-2-enoyloxyphenyl)phosphonic acid
CID 69294557
(4-ethynylphenyl) prop-2-enoate
CID 71343404

Frequently Asked Questions

What is the IUPAC name of [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate?
The IUPAC name of [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate (CID 172856676) is [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate.
What is the SMILES notation for [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate?
The canonical SMILES for [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate is C=CC(=O)Oc1ccc(S[Bi](Sc2ccc(OC(=O)C=C)cc2)c2cc([Bi](Sc3ccc(OC(=O)C=C)cc3)Sc3ccc(OC(=O)C=C)cc3)cc([Bi](Sc3ccc(OC(=O)C=C)cc3)Sc3ccc(OC(=O)C=C)cc3)c2)cc1.
What is the InChIKey of [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate?
The InChIKey is YUJQRFPTETYLGR-UHFFFAOYSA-H. The full InChI is InChI=1S/6C9H8O2S.C6H3.3Bi/c6*1-2-9(10)11-7-3-5-8(12)6-4-7;1-2-4-6-5-3-1;;;/h6*2-6,12H,1H2;1,4-5H;;;/q;;;;;;;3*+2/p-6.
What are the key properties of [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate?
[4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate has a molecular weight of 1777.35 g/mol, XLogP of 12.07, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3,5-bis[bis[(4-prop-2-enoyloxyphenyl)sulfanyl]bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)sulfanylbismuthanyl]sulfanylphenyl] prop-2-enoate is sourced from PubChem (CID 172856676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).