2,5-bis(5-methylthiophen-2-yl)thiophene;ethyl acetate;bis(triphenylphosphane)

C54H50O2P2S3 — CID 91100156

IUPAC2,5-bis(5-methylthiophen-2-yl)thiophene;ethyl acetate;bis(triphenylphosphane)
SMILESCCOC(C)=O.Cc1ccc(-c2ccc(-c3ccc(C)s3)s2)s1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C14H12S3.C4H8O2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-3-5-11(15-9)13-7-8-14(17-13)12-6-4-10(2)16-12;1-3-6-4(2)5/h2*1-15H;3-8H,1-2H3;3H2,1-2H3
InChIKeyZGFIKBNXMGLDBC-UHFFFAOYSA-N
MW889.14 g/mol
LogP13.28
Rot. Bonds9

About 2,5-bis(5-methylthiophen-2-yl)thiophene;ethyl acetate;bis(triphenylphosphane)

2,5-bis(5-methylthiophen-2-yl)thiophene;ethyl acetate;bis(triphenylphosphane) (PubChem CID 91100156) has the molecular formula C54H50O2P2S3 and a molecular weight of 889.14 g/mol. Its IUPAC name is 2,5-bis(5-methylthiophen-2-yl)thiophene;ethyl acetate;bis(triphenylphosphane).

Molecular Properties

Compound Name2,5-bis(5-methylthiophen-2-yl)thiophene;ethyl acetate;bis(triphenylphosphane)
PubChem CID91100156
Molecular FormulaC54H50O2P2S3
Molecular Weight889.14 g/mol
Exact Mass888.24
IUPAC Name2,5-bis(5-methylthiophen-2-yl)thiophene;ethyl acetate;bis(triphenylphosphane)
SMILESCCOC(C)=O.Cc1ccc(-c2ccc(-c3ccc(C)s3)s2)s1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C14H12S3.C4H8O2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-3-5-11(15-9)13-7-8-14(17-13)12-6-4-10(2)16-12;1-3-6-4(2)5/h2*1-15H;3-8H,1-2H3;3H2,1-2H3
InChIKeyZGFIKBNXMGLDBC-UHFFFAOYSA-N
XLogP13.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.14
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(5-methylthiophen-2-yl)thiophene;ethyl acetate;bis(triphenylphosphane)?
The IUPAC name of 2,5-bis(5-methylthiophen-2-yl)thiophene;ethyl acetate;bis(triphenylphosphane) (CID 91100156) is 2,5-bis(5-methylthiophen-2-yl)thiophene;ethyl acetate;bis(triphenylphosphane).
What is the SMILES notation for 2,5-bis(5-methylthiophen-2-yl)thiophene;ethyl acetate;bis(triphenylphosphane)?
The canonical SMILES for 2,5-bis(5-methylthiophen-2-yl)thiophene;ethyl acetate;bis(triphenylphosphane) is CCOC(C)=O.Cc1ccc(-c2ccc(-c3ccc(C)s3)s2)s1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,5-bis(5-methylthiophen-2-yl)thiophene;ethyl acetate;bis(triphenylphosphane)?
The InChIKey is ZGFIKBNXMGLDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15P.C14H12S3.C4H8O2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-3-5-11(15-9)13-7-8-14(17-13)12-6-4-10(2)16-12;1-3-6-4(2)5/h2*1-15H;3-8H,1-2H3;3H2,1-2H3.
What are the key properties of 2,5-bis(5-methylthiophen-2-yl)thiophene;ethyl acetate;bis(triphenylphosphane)?
2,5-bis(5-methylthiophen-2-yl)thiophene;ethyl acetate;bis(triphenylphosphane) has a molecular weight of 889.14 g/mol, XLogP of 13.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(5-methylthiophen-2-yl)thiophene;ethyl acetate;bis(triphenylphosphane) is sourced from PubChem (CID 91100156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).