4,4,5,5-tetramethyl-2-(3-methylthiophen-2-yl)-1,3,2-dioxaborolane;triphenylphosphane

C29H32BO2PS — CID 91400469

IUPAC4,4,5,5-tetramethyl-2-(3-methylthiophen-2-yl)-1,3,2-dioxaborolane;triphenylphosphane
SMILESCc1ccsc1B1OC(C)(C)C(C)(C)O1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C11H17BO2S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-6-7-15-9(8)12-13-10(2,3)11(4,5)14-12/h1-15H;6-7H,1-5H3
InChIKeyBBGBXFSWPAYXHO-UHFFFAOYSA-N
MW486.43 g/mol
LogP5.80
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-(3-methylthiophen-2-yl)-1,3,2-dioxaborolane;triphenylphosphane

4,4,5,5-tetramethyl-2-(3-methylthiophen-2-yl)-1,3,2-dioxaborolane;triphenylphosphane (PubChem CID 91400469) has the molecular formula C29H32BO2PS and a molecular weight of 486.43 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(3-methylthiophen-2-yl)-1,3,2-dioxaborolane;triphenylphosphane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(3-methylthiophen-2-yl)-1,3,2-dioxaborolane;triphenylphosphane
PubChem CID91400469
Molecular FormulaC29H32BO2PS
Molecular Weight486.43 g/mol
Exact Mass486.20
IUPAC Name4,4,5,5-tetramethyl-2-(3-methylthiophen-2-yl)-1,3,2-dioxaborolane;triphenylphosphane
SMILESCc1ccsc1B1OC(C)(C)C(C)(C)O1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C11H17BO2S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-6-7-15-9(8)12-13-10(2,3)11(4,5)14-12/h1-15H;6-7H,1-5H3
InChIKeyBBGBXFSWPAYXHO-UHFFFAOYSA-N
XLogP5.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(3-methylthiophen-2-yl)-1,3,2-dioxaborolane;triphenylphosphane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(3-methylthiophen-2-yl)-1,3,2-dioxaborolane;triphenylphosphane (CID 91400469) is 4,4,5,5-tetramethyl-2-(3-methylthiophen-2-yl)-1,3,2-dioxaborolane;triphenylphosphane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(3-methylthiophen-2-yl)-1,3,2-dioxaborolane;triphenylphosphane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(3-methylthiophen-2-yl)-1,3,2-dioxaborolane;triphenylphosphane is Cc1ccsc1B1OC(C)(C)C(C)(C)O1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(3-methylthiophen-2-yl)-1,3,2-dioxaborolane;triphenylphosphane?
The InChIKey is BBGBXFSWPAYXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C11H17BO2S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-6-7-15-9(8)12-13-10(2,3)11(4,5)14-12/h1-15H;6-7H,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(3-methylthiophen-2-yl)-1,3,2-dioxaborolane;triphenylphosphane?
4,4,5,5-tetramethyl-2-(3-methylthiophen-2-yl)-1,3,2-dioxaborolane;triphenylphosphane has a molecular weight of 486.43 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(3-methylthiophen-2-yl)-1,3,2-dioxaborolane;triphenylphosphane is sourced from PubChem (CID 91400469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).