bis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate

C56H36O6S — CID 146347020

IUPACbis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate
SMILESO=C(Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1)c1ccc(C(=O)Oc2ccc(C3(c4ccc(O)cc4)c4ccccc4-c4ccccc43)cc2)s1
InChIInChI=1S/C56H36O6S/c57-39-25-17-35(18-26-39)55(47-13-5-1-9-43(47)44-10-2-6-14-48(44)55)37-21-29-41(30-22-37)61-53(59)51-33-34-52(63-51)54(60)62-42-31-23-38(24-32-42)56(36-19-27-40(58)28-20-36)49-15-7-3-11-45(49)46-12-4-8-16-50(46)56/h1-34,57-58H
InChIKeyYZHPMQNDHLPVQT-UHFFFAOYSA-N
MW836.96 g/mol
LogP12.32
Rot. Bonds8

About bis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate

bis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate (PubChem CID 146347020) has the molecular formula C56H36O6S and a molecular weight of 836.96 g/mol. Its IUPAC name is bis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namebis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate
PubChem CID146347020
Molecular FormulaC56H36O6S
Molecular Weight836.96 g/mol
Exact Mass836.22
IUPAC Namebis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate
SMILESO=C(Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1)c1ccc(C(=O)Oc2ccc(C3(c4ccc(O)cc4)c4ccccc4-c4ccccc43)cc2)s1
InChIInChI=1S/C56H36O6S/c57-39-25-17-35(18-26-39)55(47-13-5-1-9-43(47)44-10-2-6-14-48(44)55)37-21-29-41(30-22-37)61-53(59)51-33-34-52(63-51)54(60)62-42-31-23-38(24-32-42)56(36-19-27-40(58)28-20-36)49-15-7-3-11-45(49)46-12-4-8-16-50(46)56/h1-34,57-58H
InChIKeyYZHPMQNDHLPVQT-UHFFFAOYSA-N
XLogP12.32
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.96
LogP ≤ 512.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate?
The IUPAC name of bis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate (CID 146347020) is bis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate.
What is the SMILES notation for bis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate?
The canonical SMILES for bis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate is O=C(Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1)c1ccc(C(=O)Oc2ccc(C3(c4ccc(O)cc4)c4ccccc4-c4ccccc43)cc2)s1.
What is the InChIKey of bis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate?
The InChIKey is YZHPMQNDHLPVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36O6S/c57-39-25-17-35(18-26-39)55(47-13-5-1-9-43(47)44-10-2-6-14-48(44)55)37-21-29-41(30-22-37)61-53(59)51-33-34-52(63-51)54(60)62-42-31-23-38(24-32-42)56(36-19-27-40(58)28-20-36)49-15-7-3-11-45(49)46-12-4-8-16-50(46)56/h1-34,57-58H.
What are the key properties of bis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate?
bis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate has a molecular weight of 836.96 g/mol, XLogP of 12.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate is sourced from PubChem (CID 146347020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).