3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine

C47H32F6N2S2 — CID 20778258

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine
SMILESCc1sc2cc(N(c3ccccc3)c3ccccc3)ccc2c1C1=C(c2c(C)sc3cc(N(c4ccccc4)c4ccccc4)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C47H32F6N2S2/c1-29-41(37-25-23-35(27-39(37)56-29)54(31-15-7-3-8-16-31)32-17-9-4-10-18-32)43-44(46(50,51)47(52,53)45(43,48)49)42-30(2)57-40-28-36(24-26-38(40)42)55(33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-28H,1-2H3
InChIKeyNLWYZPPBLNMALN-UHFFFAOYSA-N
MW802.91 g/mol
LogP15.50
Rot. Bonds8

About 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine

3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine (PubChem CID 20778258) has the molecular formula C47H32F6N2S2 and a molecular weight of 802.91 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine
PubChem CID20778258
Molecular FormulaC47H32F6N2S2
Molecular Weight802.91 g/mol
Exact Mass802.19
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine
SMILESCc1sc2cc(N(c3ccccc3)c3ccccc3)ccc2c1C1=C(c2c(C)sc3cc(N(c4ccccc4)c4ccccc4)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C47H32F6N2S2/c1-29-41(37-25-23-35(27-39(37)56-29)54(31-15-7-3-8-16-31)32-17-9-4-10-18-32)43-44(46(50,51)47(52,53)45(43,48)49)42-30(2)57-40-28-36(24-26-38(40)42)55(33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-28H,1-2H3
InChIKeyNLWYZPPBLNMALN-UHFFFAOYSA-N
XLogP15.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.91
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine (CID 20778258) is 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine is Cc1sc2cc(N(c3ccccc3)c3ccccc3)ccc2c1C1=C(c2c(C)sc3cc(N(c4ccccc4)c4ccccc4)ccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine?
The InChIKey is NLWYZPPBLNMALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32F6N2S2/c1-29-41(37-25-23-35(27-39(37)56-29)54(31-15-7-3-8-16-31)32-17-9-4-10-18-32)43-44(46(50,51)47(52,53)45(43,48)49)42-30(2)57-40-28-36(24-26-38(40)42)55(33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-28H,1-2H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine?
3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine has a molecular weight of 802.91 g/mol, XLogP of 15.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(N-phenylanilino)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine is sourced from PubChem (CID 20778258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).