1,4-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5-dodecyl-6-hydroxypyrrolo[3,4-c]pyrrol-3-one

C42H36F12N2O2S2 — CID 136954727

IUPAC1,4-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5-dodecyl-6-hydroxypyrrolo[3,4-c]pyrrol-3-one
SMILESCCCCCCCCCCCCn1c(O)c2c(c1-c1ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)s1)C(=O)N=C2c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C42H36F12N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-16-56-36(32-15-13-30(60-32)24-19-27(41(49,50)51)22-28(20-24)42(52,53)54)34-33(38(56)58)35(55-37(34)57)31-14-12-29(59-31)23-17-25(39(43,44)45)21-26(18-23)40(46,47)48/h12-15,17-22,58H,2-11,16H2,1H3
InChIKeyQJSIKPLEXDEHDY-UHFFFAOYSA-N
MW892.87 g/mol
LogP15.31
Rot. Bonds15

About 1,4-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5-dodecyl-6-hydroxypyrrolo[3,4-c]pyrrol-3-one

1,4-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5-dodecyl-6-hydroxypyrrolo[3,4-c]pyrrol-3-one (PubChem CID 136954727) has the molecular formula C42H36F12N2O2S2 and a molecular weight of 892.87 g/mol. Its IUPAC name is 1,4-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5-dodecyl-6-hydroxypyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name1,4-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5-dodecyl-6-hydroxypyrrolo[3,4-c]pyrrol-3-one
PubChem CID136954727
Molecular FormulaC42H36F12N2O2S2
Molecular Weight892.87 g/mol
Exact Mass892.20
IUPAC Name1,4-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5-dodecyl-6-hydroxypyrrolo[3,4-c]pyrrol-3-one
SMILESCCCCCCCCCCCCn1c(O)c2c(c1-c1ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)s1)C(=O)N=C2c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C42H36F12N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-16-56-36(32-15-13-30(60-32)24-19-27(41(49,50)51)22-28(20-24)42(52,53)54)34-33(38(56)58)35(55-37(34)57)31-14-12-29(59-31)23-17-25(39(43,44)45)21-26(18-23)40(46,47)48/h12-15,17-22,58H,2-11,16H2,1H3
InChIKeyQJSIKPLEXDEHDY-UHFFFAOYSA-N
XLogP15.31
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.87
LogP ≤ 515.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5-dodecyl-6-hydroxypyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of 1,4-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5-dodecyl-6-hydroxypyrrolo[3,4-c]pyrrol-3-one (CID 136954727) is 1,4-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5-dodecyl-6-hydroxypyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for 1,4-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5-dodecyl-6-hydroxypyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for 1,4-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5-dodecyl-6-hydroxypyrrolo[3,4-c]pyrrol-3-one is CCCCCCCCCCCCn1c(O)c2c(c1-c1ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)s1)C(=O)N=C2c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1.
What is the InChIKey of 1,4-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5-dodecyl-6-hydroxypyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is QJSIKPLEXDEHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F12N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-16-56-36(32-15-13-30(60-32)24-19-27(41(49,50)51)22-28(20-24)42(52,53)54)34-33(38(56)58)35(55-37(34)57)31-14-12-29(59-31)23-17-25(39(43,44)45)21-26(18-23)40(46,47)48/h12-15,17-22,58H,2-11,16H2,1H3.
What are the key properties of 1,4-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5-dodecyl-6-hydroxypyrrolo[3,4-c]pyrrol-3-one?
1,4-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5-dodecyl-6-hydroxypyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 892.87 g/mol, XLogP of 15.31, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[5-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]-5-dodecyl-6-hydroxypyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 136954727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).