2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid

C40H55B2Br2O8S2- — CID 161274134

IUPAC2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid
SMILESBrc1ccc(Br)s1.CC.COc1cccc(OC(C)C)c1-c1ccc(-c2c(OC)cccc2OC(C)C)s1.COc1cccc(OC(C)C)c1B(O)O.[BH4-]
InChIInChI=1S/C24H28O4S.C10H15BO4.C4H2Br2S.C2H6.BH4/c1-15(2)27-19-11-7-9-17(25-5)23(19)21-13-14-22(29-21)24-18(26-6)10-8-12-20(24)28-16(3)4;1-7(2)15-9-6-4-5-8(14-3)10(9)11(12)13;5-3-1-2-4(6)7-3;1-2;/h7-16H,1-6H3;4-7,12-13H,1-3H3;1-2H;1-2H3;1H4/q;;;;-1
InChIKeyVEFCAKFRRILMCT-UHFFFAOYSA-N
MW909.44 g/mol
LogP9.68
Rot. Bonds12

About 2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid

2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid (PubChem CID 161274134) has the molecular formula C40H55B2Br2O8S2- and a molecular weight of 909.44 g/mol. Its IUPAC name is 2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid.

Molecular Properties

Compound Name2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid
PubChem CID161274134
Molecular FormulaC40H55B2Br2O8S2-
Molecular Weight909.44 g/mol
Exact Mass907.19
IUPAC Name2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid
SMILESBrc1ccc(Br)s1.CC.COc1cccc(OC(C)C)c1-c1ccc(-c2c(OC)cccc2OC(C)C)s1.COc1cccc(OC(C)C)c1B(O)O.[BH4-]
InChIInChI=1S/C24H28O4S.C10H15BO4.C4H2Br2S.C2H6.BH4/c1-15(2)27-19-11-7-9-17(25-5)23(19)21-13-14-22(29-21)24-18(26-6)10-8-12-20(24)28-16(3)4;1-7(2)15-9-6-4-5-8(14-3)10(9)11(12)13;5-3-1-2-4(6)7-3;1-2;/h7-16H,1-6H3;4-7,12-13H,1-3H3;1-2H;1-2H3;1H4/q;;;;-1
InChIKeyVEFCAKFRRILMCT-UHFFFAOYSA-N
XLogP9.68
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.44
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid?
The IUPAC name of 2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid (CID 161274134) is 2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid.
What is the SMILES notation for 2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid?
The canonical SMILES for 2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid is Brc1ccc(Br)s1.CC.COc1cccc(OC(C)C)c1-c1ccc(-c2c(OC)cccc2OC(C)C)s1.COc1cccc(OC(C)C)c1B(O)O.[BH4-].
What is the InChIKey of 2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid?
The InChIKey is VEFCAKFRRILMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4S.C10H15BO4.C4H2Br2S.C2H6.BH4/c1-15(2)27-19-11-7-9-17(25-5)23(19)21-13-14-22(29-21)24-18(26-6)10-8-12-20(24)28-16(3)4;1-7(2)15-9-6-4-5-8(14-3)10(9)11(12)13;5-3-1-2-4(6)7-3;1-2;/h7-16H,1-6H3;4-7,12-13H,1-3H3;1-2H;1-2H3;1H4/q;;;;-1.
What are the key properties of 2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid?
2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid has a molecular weight of 909.44 g/mol, XLogP of 9.68, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-methoxy-6-propan-2-yloxyphenyl)thiophene;boranuide;2,5-dibromothiophene;ethane;(2-methoxy-6-propan-2-yloxyphenyl)boronic acid is sourced from PubChem (CID 161274134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).