(2E)-2-(tributylstannylmethylidene)-1-triphenylsilylbutane-1,3-dione

C35H46O2SiSn — CID 15681859

IUPAC(2E)-2-(tributylstannylmethylidene)-1-triphenylsilylbutane-1,3-dione
SMILESCCCC[Sn](/C=C(\C(C)=O)C(=O)[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(CCCC)CCCC
InChIInChI=1S/C23H19O2Si.3C4H9.Sn/c1-18(19(2)24)23(25)26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;3*1-3-4-2;/h1,3-17H,2H3;3*1,3-4H2,2H3;
InChIKeyHFHUIHKKKAIIHQ-UHFFFAOYSA-N
MW645.55 g/mol
LogP7.17
Rot. Bonds16

About (2E)-2-(tributylstannylmethylidene)-1-triphenylsilylbutane-1,3-dione

(2E)-2-(tributylstannylmethylidene)-1-triphenylsilylbutane-1,3-dione (PubChem CID 15681859) has the molecular formula C35H46O2SiSn and a molecular weight of 645.55 g/mol. Its IUPAC name is (2E)-2-(tributylstannylmethylidene)-1-triphenylsilylbutane-1,3-dione.

Molecular Properties

Compound Name(2E)-2-(tributylstannylmethylidene)-1-triphenylsilylbutane-1,3-dione
PubChem CID15681859
Molecular FormulaC35H46O2SiSn
Molecular Weight645.55 g/mol
Exact Mass646.23
IUPAC Name(2E)-2-(tributylstannylmethylidene)-1-triphenylsilylbutane-1,3-dione
SMILESCCCC[Sn](/C=C(\C(C)=O)C(=O)[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(CCCC)CCCC
InChIInChI=1S/C23H19O2Si.3C4H9.Sn/c1-18(19(2)24)23(25)26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;3*1-3-4-2;/h1,3-17H,2H3;3*1,3-4H2,2H3;
InChIKeyHFHUIHKKKAIIHQ-UHFFFAOYSA-N
XLogP7.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.55
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(E)-3-tributylstannyl-1-triphenylsilylprop-2-en-1-one
CID 14934034
3-Methyl-1-triphenylsilylbut-2-en-1-one
CID 14976916
2-Isopropyl-3-(triphenylsilyl)-2-cyclopropen-1-one
CID 10360804
(E,2E)-2-(tributylstannylmethylidene)-1-triphenylsilylpent-3-en-1-one
CID 15681860
1-Triphenylsilylbutan-1-one
CID 101425352
(E)-4-triphenylsilylbut-3-en-2-one
CID 101774289
(6S)-6-triphenylsilylcyclohex-2-en-1-one
CID 102273841
(2E)-6-methyl-1-triphenylsilylhepta-2,5-dien-1-one
CID 135077297
(E)-6-triphenylsilylhex-4-en-3-one
CID 11199087
(E)-1-[tert-butyl(dimethyl)silyl]-3-triphenylsilylprop-2-en-1-one
CID 101051965
(E)-1-triphenylsilylpent-2-ene-1,4-dione
CID 101115094
Triphenylsilyl 2-methylprop-2-enoate
CID 13907611

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(tributylstannylmethylidene)-1-triphenylsilylbutane-1,3-dione?
The IUPAC name of (2E)-2-(tributylstannylmethylidene)-1-triphenylsilylbutane-1,3-dione (CID 15681859) is (2E)-2-(tributylstannylmethylidene)-1-triphenylsilylbutane-1,3-dione.
What is the SMILES notation for (2E)-2-(tributylstannylmethylidene)-1-triphenylsilylbutane-1,3-dione?
The canonical SMILES for (2E)-2-(tributylstannylmethylidene)-1-triphenylsilylbutane-1,3-dione is CCCC[Sn](/C=C(\C(C)=O)C(=O)[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(CCCC)CCCC.
What is the InChIKey of (2E)-2-(tributylstannylmethylidene)-1-triphenylsilylbutane-1,3-dione?
The InChIKey is HFHUIHKKKAIIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19O2Si.3C4H9.Sn/c1-18(19(2)24)23(25)26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;3*1-3-4-2;/h1,3-17H,2H3;3*1,3-4H2,2H3;.
What are the key properties of (2E)-2-(tributylstannylmethylidene)-1-triphenylsilylbutane-1,3-dione?
(2E)-2-(tributylstannylmethylidene)-1-triphenylsilylbutane-1,3-dione has a molecular weight of 645.55 g/mol, XLogP of 7.17, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(tributylstannylmethylidene)-1-triphenylsilylbutane-1,3-dione is sourced from PubChem (CID 15681859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).