4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline

C51H36F6N2O2S2 — CID 102085950

IUPAC4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline
SMILESCOc1sc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1C1=C(c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2OC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C51H36F6N2O2S2/c1-60-47-41(31-43(62-47)33-23-27-39(28-24-33)58(35-15-7-3-8-16-35)36-17-9-4-10-18-36)45-46(50(54,55)51(56,57)49(45,52)53)42-32-44(63-48(42)61-2)34-25-29-40(30-26-34)59(37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-32H,1-2H3
InChIKeyGCCRNVRMSIGKOU-UHFFFAOYSA-N
MW886.98 g/mol
LogP15.93
Rot. Bonds12

About 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline

4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline (PubChem CID 102085950) has the molecular formula C51H36F6N2O2S2 and a molecular weight of 886.98 g/mol. Its IUPAC name is 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline
PubChem CID102085950
Molecular FormulaC51H36F6N2O2S2
Molecular Weight886.98 g/mol
Exact Mass886.21
IUPAC Name4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline
SMILESCOc1sc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1C1=C(c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2OC)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C51H36F6N2O2S2/c1-60-47-41(31-43(62-47)33-23-27-39(28-24-33)58(35-15-7-3-8-16-35)36-17-9-4-10-18-36)45-46(50(54,55)51(56,57)49(45,52)53)42-32-44(63-48(42)61-2)34-25-29-40(30-26-34)59(37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-32H,1-2H3
InChIKeyGCCRNVRMSIGKOU-UHFFFAOYSA-N
XLogP15.93
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.98
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline (CID 102085950) is 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline is COc1sc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1C1=C(c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2OC)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline?
The InChIKey is GCCRNVRMSIGKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36F6N2O2S2/c1-60-47-41(31-43(62-47)33-23-27-39(28-24-33)58(35-15-7-3-8-16-35)36-17-9-4-10-18-36)45-46(50(54,55)51(56,57)49(45,52)53)42-32-44(63-48(42)61-2)34-25-29-40(30-26-34)59(37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-32H,1-2H3.
What are the key properties of 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline?
4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline has a molecular weight of 886.98 g/mol, XLogP of 15.93, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-5-[4-(N-phenylanilino)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 102085950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).