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

C49H31F6N3OS2 — CID 20778259

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine
SMILESCc1sc2cc(-c3nnc(-c4ccc(-c5ccccc5)cc4)o3)ccc2c1C1=C(c2c(C)sc3cc(N(c4ccccc4)c4ccccc4)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C49H31F6N3OS2/c1-28-41(37-24-22-33(26-39(37)60-28)46-57-56-45(59-46)32-20-18-31(19-21-32)30-12-6-3-7-13-30)43-44(48(52,53)49(54,55)47(43,50)51)42-29(2)61-40-27-36(23-25-38(40)42)58(34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-27H,1-2H3
InChIKeyUVVXJNJWXFJJHV-UHFFFAOYSA-N
MW855.93 g/mol
LogP15.42
Rot. Bonds8

About 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-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-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine (PubChem CID 20778259) has the molecular formula C49H31F6N3OS2 and a molecular weight of 855.93 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-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-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine
PubChem CID20778259
Molecular FormulaC49H31F6N3OS2
Molecular Weight855.93 g/mol
Exact Mass855.18
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine
SMILESCc1sc2cc(-c3nnc(-c4ccc(-c5ccccc5)cc4)o3)ccc2c1C1=C(c2c(C)sc3cc(N(c4ccccc4)c4ccccc4)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C49H31F6N3OS2/c1-28-41(37-24-22-33(26-39(37)60-28)46-57-56-45(59-46)32-20-18-31(19-21-32)30-12-6-3-7-13-30)43-44(48(52,53)49(54,55)47(43,50)51)42-29(2)61-40-27-36(23-25-38(40)42)58(34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-27H,1-2H3
InChIKeyUVVXJNJWXFJJHV-UHFFFAOYSA-N
XLogP15.42
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.93
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-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-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-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-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine (CID 20778259) is 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-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-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-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-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine is Cc1sc2cc(-c3nnc(-c4ccc(-c5ccccc5)cc4)o3)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-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine?
The InChIKey is UVVXJNJWXFJJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31F6N3OS2/c1-28-41(37-24-22-33(26-39(37)60-28)46-57-56-45(59-46)32-20-18-31(19-21-32)30-12-6-3-7-13-30)43-44(48(52,53)49(54,55)47(43,50)51)42-29(2)61-40-27-36(23-25-38(40)42)58(34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-27H,1-2H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-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-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine has a molecular weight of 855.93 g/mol, XLogP of 15.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-N,N-diphenyl-1-benzothiophen-6-amine is sourced from PubChem (CID 20778259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).