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

C57H38O5S — CID 157291601

IUPAC2-O-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] 5-O-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate
SMILESCc1ccc(C2(c3ccc(OC(=O)c4ccc(C(=O)Oc5ccc(C6(c7ccc(O)cc7)c7ccccc7-c7ccccc76)cc5)s4)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C57H38O5S/c1-36-18-20-37(21-19-36)56(48-14-6-2-10-44(48)45-11-3-7-15-49(45)56)39-24-30-42(31-25-39)61-54(59)52-34-35-53(63-52)55(60)62-43-32-26-40(27-33-43)57(38-22-28-41(58)29-23-38)50-16-8-4-12-46(50)47-13-5-9-17-51(47)57/h2-35,58H,1H3
InChIKeyASJYFVVLAAJPBP-UHFFFAOYSA-N
MW834.99 g/mol
LogP12.93
Rot. Bonds8

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

2-O-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] 5-O-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate (PubChem CID 157291601) has the molecular formula C57H38O5S and a molecular weight of 834.99 g/mol. Its IUPAC name is 2-O-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] 5-O-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] 5-O-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate
PubChem CID157291601
Molecular FormulaC57H38O5S
Molecular Weight834.99 g/mol
Exact Mass834.24
IUPAC Name2-O-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] 5-O-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate
SMILESCc1ccc(C2(c3ccc(OC(=O)c4ccc(C(=O)Oc5ccc(C6(c7ccc(O)cc7)c7ccccc7-c7ccccc76)cc5)s4)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C57H38O5S/c1-36-18-20-37(21-19-36)56(48-14-6-2-10-44(48)45-11-3-7-15-49(45)56)39-24-30-42(31-25-39)61-54(59)52-34-35-53(63-52)55(60)62-43-32-26-40(27-33-43)57(38-22-28-41(58)29-23-38)50-16-8-4-12-46(50)47-13-5-9-17-51(47)57/h2-35,58H,1H3
InChIKeyASJYFVVLAAJPBP-UHFFFAOYSA-N
XLogP12.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.99
LogP ≤ 512.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate
CID 146347020
5-[4-[9-(4-propan-2-ylphenyl)fluoren-9-yl]phenoxy]carbonylthiophene-2-carboxylic acid
CID 146361919
methyl [4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] carbonate
CID 89179982
[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] prop-2-enoate
CID 89273761
[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate
CID 3091653
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate
CID 21349038
[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] hypoiodite
CID 144644254
[4-[9-[4-(2-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 2-fluorobenzoate
CID 4034550
4-[2-(4-methylphenyl)-9-phenylfluoren-9-yl]phenol
CID 122651606
2,2-dimethyloxasilinane;[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] carbonate
CID 18175912
[4-[9-(4-but-2-enoyloxyphenyl)fluoren-9-yl]phenyl] but-2-enoate
CID 77431190
9,9-bis(4-methylphenyl)fluorene;propane
CID 144938703

Frequently Asked Questions

What is the IUPAC name of 2-O-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] 5-O-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate?
The IUPAC name of 2-O-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] 5-O-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate (CID 157291601) is 2-O-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] 5-O-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate.
What is the SMILES notation for 2-O-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] 5-O-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate?
The canonical SMILES for 2-O-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] 5-O-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate is Cc1ccc(C2(c3ccc(OC(=O)c4ccc(C(=O)Oc5ccc(C6(c7ccc(O)cc7)c7ccccc7-c7ccccc76)cc5)s4)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 2-O-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] 5-O-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate?
The InChIKey is ASJYFVVLAAJPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38O5S/c1-36-18-20-37(21-19-36)56(48-14-6-2-10-44(48)45-11-3-7-15-49(45)56)39-24-30-42(31-25-39)61-54(59)52-34-35-53(63-52)55(60)62-43-32-26-40(27-33-43)57(38-22-28-41(58)29-23-38)50-16-8-4-12-46(50)47-13-5-9-17-51(47)57/h2-35,58H,1H3.
What are the key properties of 2-O-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] 5-O-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate?
2-O-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] 5-O-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate has a molecular weight of 834.99 g/mol, XLogP of 12.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] 5-O-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl] thiophene-2,5-dicarboxylate is sourced from PubChem (CID 157291601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).