sodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide

C50H64BBr2NaO11S3 — CID 158408772

IUPACsodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide
SMILESCCCCCCc1ccc(-c2cc(C(=O)OC)c(-c3ccc(CCCCCC)s3)cc2COC=O)s1.CCCCCCc1ccc(B(O)O)s1.COC(=O)c1cc(Br)c(COC=O)cc1Br.[Na+].[OH-]
InChIInChI=1S/C30H38O4S2.C10H17BO2S.C10H8Br2O4.Na.H2O/c1-4-6-8-10-12-23-14-16-28(35-23)25-19-27(30(32)33-3)26(18-22(25)20-34-21-31)29-17-15-24(36-29)13-11-9-7-5-2;1-2-3-4-5-6-9-7-8-10(14-9)11(12)13;1-15-10(14)7-3-8(11)6(2-9(7)12)4-16-5-13;;/h14-19,21H,4-13,20H2,1-3H3;7-8,12-13H,2-6H2,1H3;2-3,5H,4H2,1H3;;1H2/q;;;+1;/p-1
InChIKeyGZAODGDBWDANPS-UHFFFAOYSA-M
MW1130.86 g/mol
LogP9.90
Rot. Bonds26

About sodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide

sodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide (PubChem CID 158408772) has the molecular formula C50H64BBr2NaO11S3 and a molecular weight of 1130.86 g/mol. Its IUPAC name is sodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide.

Molecular Properties

Compound Namesodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide
PubChem CID158408772
Molecular FormulaC50H64BBr2NaO11S3
Molecular Weight1130.86 g/mol
Exact Mass1128.20
IUPAC Namesodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide
SMILESCCCCCCc1ccc(-c2cc(C(=O)OC)c(-c3ccc(CCCCCC)s3)cc2COC=O)s1.CCCCCCc1ccc(B(O)O)s1.COC(=O)c1cc(Br)c(COC=O)cc1Br.[Na+].[OH-]
InChIInChI=1S/C30H38O4S2.C10H17BO2S.C10H8Br2O4.Na.H2O/c1-4-6-8-10-12-23-14-16-28(35-23)25-19-27(30(32)33-3)26(18-22(25)20-34-21-31)29-17-15-24(36-29)13-11-9-7-5-2;1-2-3-4-5-6-9-7-8-10(14-9)11(12)13;1-15-10(14)7-3-8(11)6(2-9(7)12)4-16-5-13;;/h14-19,21H,4-13,20H2,1-3H3;7-8,12-13H,2-6H2,1H3;2-3,5H,4H2,1H3;;1H2/q;;;+1;/p-1
InChIKeyGZAODGDBWDANPS-UHFFFAOYSA-M
XLogP9.90
TPSA175.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.86
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide?
The IUPAC name of sodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide (CID 158408772) is sodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide.
What is the SMILES notation for sodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide?
The canonical SMILES for sodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide is CCCCCCc1ccc(-c2cc(C(=O)OC)c(-c3ccc(CCCCCC)s3)cc2COC=O)s1.CCCCCCc1ccc(B(O)O)s1.COC(=O)c1cc(Br)c(COC=O)cc1Br.[Na+].[OH-].
What is the InChIKey of sodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide?
The InChIKey is GZAODGDBWDANPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H38O4S2.C10H17BO2S.C10H8Br2O4.Na.H2O/c1-4-6-8-10-12-23-14-16-28(35-23)25-19-27(30(32)33-3)26(18-22(25)20-34-21-31)29-17-15-24(36-29)13-11-9-7-5-2;1-2-3-4-5-6-9-7-8-10(14-9)11(12)13;1-15-10(14)7-3-8(11)6(2-9(7)12)4-16-5-13;;/h14-19,21H,4-13,20H2,1-3H3;7-8,12-13H,2-6H2,1H3;2-3,5H,4H2,1H3;;1H2/q;;;+1;/p-1.
What are the key properties of sodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide?
sodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide has a molecular weight of 1130.86 g/mol, XLogP of 9.90, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide is sourced from PubChem (CID 158408772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).