2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine

C38H24F8N2O2S2 — CID 166754522

IUPAC2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine
SMILESCOc1ccc(-c2cc(C3=C(c4csc(-c5ccc(OC)c(-c6ccccn6)c5)c4)C(F)(F)C(F)(F)C(F)(F)C3(F)F)cs2)cc1-c1ccccn1
InChIInChI=1S/C38H24F8N2O2S2/c1-49-29-11-9-21(15-25(29)27-7-3-5-13-47-27)31-17-23(19-51-31)33-34(36(41,42)38(45,46)37(43,44)35(33,39)40)24-18-32(52-20-24)22-10-12-30(50-2)26(16-22)28-8-4-6-14-48-28/h3-20H,1-2H3
InChIKeyGJTNHFBNKBKKKY-UHFFFAOYSA-N
MW756.74 g/mol
LogP11.75
Rot. Bonds8

About 2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine

2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine (PubChem CID 166754522) has the molecular formula C38H24F8N2O2S2 and a molecular weight of 756.74 g/mol. Its IUPAC name is 2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine.

Molecular Properties

Compound Name2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine
PubChem CID166754522
Molecular FormulaC38H24F8N2O2S2
Molecular Weight756.74 g/mol
Exact Mass756.12
IUPAC Name2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine
SMILESCOc1ccc(-c2cc(C3=C(c4csc(-c5ccc(OC)c(-c6ccccn6)c5)c4)C(F)(F)C(F)(F)C(F)(F)C3(F)F)cs2)cc1-c1ccccn1
InChIInChI=1S/C38H24F8N2O2S2/c1-49-29-11-9-21(15-25(29)27-7-3-5-13-47-27)31-17-23(19-51-31)33-34(36(41,42)38(45,46)37(43,44)35(33,39)40)24-18-32(52-20-24)22-10-12-30(50-2)26(16-22)28-8-4-6-14-48-28/h3-20H,1-2H3
InChIKeyGJTNHFBNKBKKKY-UHFFFAOYSA-N
XLogP11.75
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.74
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine?
The IUPAC name of 2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine (CID 166754522) is 2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine.
What is the SMILES notation for 2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine?
The canonical SMILES for 2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine is COc1ccc(-c2cc(C3=C(c4csc(-c5ccc(OC)c(-c6ccccn6)c5)c4)C(F)(F)C(F)(F)C(F)(F)C3(F)F)cs2)cc1-c1ccccn1.
What is the InChIKey of 2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine?
The InChIKey is GJTNHFBNKBKKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24F8N2O2S2/c1-49-29-11-9-21(15-25(29)27-7-3-5-13-47-27)31-17-23(19-51-31)33-34(36(41,42)38(45,46)37(43,44)35(33,39)40)24-18-32(52-20-24)22-10-12-30(50-2)26(16-22)28-8-4-6-14-48-28/h3-20H,1-2H3.
What are the key properties of 2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine?
2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine has a molecular weight of 756.74 g/mol, XLogP of 11.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-[4-[3,3,4,4,5,5,6,6-octafluoro-2-[5-(4-methoxy-3-pyridin-2-ylphenyl)thiophen-3-yl]cyclohexen-1-yl]thiophen-2-yl]phenyl]pyridine is sourced from PubChem (CID 166754522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).