[4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid

C48H78B2O4S — CID 122205013

IUPAC[4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid
SMILESCCCCCCCCCCCCCCc1c(-c2c(C)cc(B(O)O)cc2C)sc(-c2c(C)cc(B(O)O)cc2C)c1CCCCCCCCCCCCCC
InChIInChI=1S/C48H78B2O4S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-43-44(32-30-28-26-24-22-20-18-16-14-12-10-8-2)48(46-39(5)35-42(50(53)54)36-40(46)6)55-47(43)45-37(3)33-41(49(51)52)34-38(45)4/h33-36,51-54H,7-32H2,1-6H3
InChIKeyOYFIZDYOYROJSF-UHFFFAOYSA-N
MW772.84 g/mol
LogP12.16
Rot. Bonds30

About [4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid

[4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid (PubChem CID 122205013) has the molecular formula C48H78B2O4S and a molecular weight of 772.84 g/mol. Its IUPAC name is [4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid
PubChem CID122205013
Molecular FormulaC48H78B2O4S
Molecular Weight772.84 g/mol
Exact Mass772.58
IUPAC Name[4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid
SMILESCCCCCCCCCCCCCCc1c(-c2c(C)cc(B(O)O)cc2C)sc(-c2c(C)cc(B(O)O)cc2C)c1CCCCCCCCCCCCCC
InChIInChI=1S/C48H78B2O4S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-43-44(32-30-28-26-24-22-20-18-16-14-12-10-8-2)48(46-39(5)35-42(50(53)54)36-40(46)6)55-47(43)45-37(3)33-41(49(51)52)34-38(45)4/h33-36,51-54H,7-32H2,1-6H3
InChIKeyOYFIZDYOYROJSF-UHFFFAOYSA-N
XLogP12.16
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.84
LogP ≤ 512.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid?
The IUPAC name of [4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid (CID 122205013) is [4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid.
What is the SMILES notation for [4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid?
The canonical SMILES for [4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid is CCCCCCCCCCCCCCc1c(-c2c(C)cc(B(O)O)cc2C)sc(-c2c(C)cc(B(O)O)cc2C)c1CCCCCCCCCCCCCC.
What is the InChIKey of [4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid?
The InChIKey is OYFIZDYOYROJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78B2O4S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-43-44(32-30-28-26-24-22-20-18-16-14-12-10-8-2)48(46-39(5)35-42(50(53)54)36-40(46)6)55-47(43)45-37(3)33-41(49(51)52)34-38(45)4/h33-36,51-54H,7-32H2,1-6H3.
What are the key properties of [4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid?
[4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid has a molecular weight of 772.84 g/mol, XLogP of 12.16, 30 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid is sourced from PubChem (CID 122205013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).