2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C25H28BO3PS — CID 168865589

IUPAC2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(B1OC(C)(C)C(C)(C)O1)C(c1ccsc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28BO3PS/c1-19(26-28-24(2,3)25(4,5)29-26)23(20-16-17-31-18-20)30(27,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-18,23H,1H2,2-5H3
InChIKeyNRLJXZVIGGNDNS-UHFFFAOYSA-N
MW450.35 g/mol
LogP5.99
Rot. Bonds6

About 2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 168865589) has the molecular formula C25H28BO3PS and a molecular weight of 450.35 g/mol. Its IUPAC name is 2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID168865589
Molecular FormulaC25H28BO3PS
Molecular Weight450.35 g/mol
Exact Mass450.16
IUPAC Name2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(B1OC(C)(C)C(C)(C)O1)C(c1ccsc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28BO3PS/c1-19(26-28-24(2,3)25(4,5)29-26)23(20-16-17-31-18-20)30(27,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-18,23H,1H2,2-5H3
InChIKeyNRLJXZVIGGNDNS-UHFFFAOYSA-N
XLogP5.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175870467
N-diphenylphosphoryl-1-thiophen-3-yl-2-trimethylsilylbuta-2,3-dien-1-amine
CID 102367102
4,4,5,5-tetramethyl-2-[(2R)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-1,3,2-dioxaborolane
CID 101369795
N-[(2S)-2-morpholin-4-yl-2-thiophen-3-ylethyl]benzamide
CID 30605183
(2,2-dimethylthiochromen-4-yl)-thiophen-3-ylmethanol
CID 42612197
1-[(3S)-3-diphenylphosphoryl-3-phenylprop-1-en-2-yl]-4-methoxybenzene
CID 101399397
(2R)-2-bromo-2-thiophen-3-ylacetic acid
CID 124578230
N-(1-thiophen-3-ylethyl)aniline
CID 62090283
N-[(2S)-2-morpholin-4-yl-2-thiophen-3-ylethyl]-4-phenylbenzamide
CID 30605147
2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134952964
[(3S)-3-[[dimethyl(phenyl)silyl]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl] acetate
CID 135060950
4-phenyl-3-thiophen-3-ylpentan-2-one
CID 174672241

Frequently Asked Questions

What is the IUPAC name of 2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 168865589) is 2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C(B1OC(C)(C)C(C)(C)O1)C(c1ccsc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is NRLJXZVIGGNDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BO3PS/c1-19(26-28-24(2,3)25(4,5)29-26)23(20-16-17-31-18-20)30(27,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-18,23H,1H2,2-5H3.
What are the key properties of 2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 450.35 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 168865589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).