3a-[(Z)-2-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(E)-2-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethenyl]-4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole

C45H44F6N2O2S2 — CID 177413709

About 3a-[(Z)-2-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(E)-2-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethenyl]-4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole

3a-[(Z)-2-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(E)-2-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethenyl]-4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole (PubChem CID 177413709) has the molecular formula C45H44F6N2O2S2 and a molecular weight of 822.98 g/mol. Its IUPAC name is 3a-[(Z)-2-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(E)-2-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethenyl]-4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole.

Molecular Properties

• Compound Name: 3a-[(Z)-2-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(E)-2-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethenyl]-4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
• PubChem CID: 177413709
• Molecular Formula: C45H44F6N2O2S2
• Molecular Weight: 822.98 g/mol
• Exact Mass: 822.27
• IUPAC Name: 3a-[(Z)-2-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(E)-2-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethenyl]-4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole
• SMILES: Cc1ccc2c(c1)C(C)(C)C1(/C=C\c3cc(C4=C(c5cc(/C=C/C67OCCN6c6ccc(C)cc6C7(C)C)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)OCCN21
• InChI: InChI=1S/C45H44F6N2O2S2/c1-25-9-11-35-33(21-25)39(5,6)41(52(35)17-19-54-41)15-13-29-23-31(27(3)56-29)37-38(44(48,49)45(50,51)43(37,46)47)32-24-30(57-28(32)4)14-16-42-40(7,8)34-22-26(2)10-12-36(34)53(42)18-20-55-42/h9-16,21-24H,17-20H2,1-8H3/b15-13-,16-14+
• InChIKey: WNTZNDVVBPUYCR-VCFJNTAESA-N
• XLogP: 11.95
• TPSA: 24.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.98
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3a-[(Z)-2-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(E)-2-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethenyl]-4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?

The IUPAC name of 3a-[(Z)-2-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(E)-2-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethenyl]-4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole (CID 177413709) is 3a-[(Z)-2-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(E)-2-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethenyl]-4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole.

What is the SMILES notation for 3a-[(Z)-2-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(E)-2-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethenyl]-4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?

The canonical SMILES for 3a-[(Z)-2-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(E)-2-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethenyl]-4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole is Cc1ccc2c(c1)C(C)(C)C1(/C=C\c3cc(C4=C(c5cc(/C=C/C67OCCN6c6ccc(C)cc6C7(C)C)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)OCCN21.

What is the InChIKey of 3a-[(Z)-2-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(E)-2-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethenyl]-4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?

The InChIKey is WNTZNDVVBPUYCR-VCFJNTAESA-N. The full InChI is InChI=1S/C45H44F6N2O2S2/c1-25-9-11-35-33(21-25)39(5,6)41(52(35)17-19-54-41)15-13-29-23-31(27(3)56-29)37-38(44(48,49)45(50,51)43(37,46)47)32-24-30(57-28(32)4)14-16-42-40(7,8)34-22-26(2)10-12-36(34)53(42)18-20-55-42/h9-16,21-24H,17-20H2,1-8H3/b15-13-,16-14+.

What are the key properties of 3a-[(Z)-2-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(E)-2-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethenyl]-4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole?

3a-[(Z)-2-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(E)-2-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethenyl]-4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole has a molecular weight of 822.98 g/mol, XLogP of 11.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3a-[(Z)-2-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(E)-2-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethenyl]-4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole is sourced from PubChem (CID 177413709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).