4-[(Z)-[(4E)-3-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]naphthalen-1-ylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile

C36H8F14N4 — CID 163654635

IUPAC4-[(Z)-[(4E)-3-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]naphthalen-1-ylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#C/C(c1c(F)c(F)c(C#N)c(F)c1F)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2c(F)c(F)c(C#N)c(F)c2F)c2ccccc12
InChIInChI=1S/C36H8F14N4/c37-27-22(11-53)28(38)32(42)25(31(27)41)20(9-51)19-8-18(13-5-14(35(45,46)47)7-15(6-13)36(48,49)50)24(17-4-2-1-3-16(17)19)21(10-52)26-33(43)29(39)23(12-54)30(40)34(26)44/h1-8H/b20-19+,24-21+
InChIKeyIPCVMTKPIJBKJH-OLFUNREKSA-N
MW762.46 g/mol
LogP8.85
Rot. Bonds3

About 4-[(Z)-[(4E)-3-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]naphthalen-1-ylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile

4-[(Z)-[(4E)-3-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]naphthalen-1-ylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 163654635) has the molecular formula C36H8F14N4 and a molecular weight of 762.46 g/mol. Its IUPAC name is 4-[(Z)-[(4E)-3-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]naphthalen-1-ylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[(Z)-[(4E)-3-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]naphthalen-1-ylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID163654635
Molecular FormulaC36H8F14N4
Molecular Weight762.46 g/mol
Exact Mass762.05
IUPAC Name4-[(Z)-[(4E)-3-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]naphthalen-1-ylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#C/C(c1c(F)c(F)c(C#N)c(F)c1F)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2c(F)c(F)c(C#N)c(F)c2F)c2ccccc12
InChIInChI=1S/C36H8F14N4/c37-27-22(11-53)28(38)32(42)25(31(27)41)20(9-51)19-8-18(13-5-14(35(45,46)47)7-15(6-13)36(48,49)50)24(17-4-2-1-3-16(17)19)21(10-52)26-33(43)29(39)23(12-54)30(40)34(26)44/h1-8H/b20-19+,24-21+
InChIKeyIPCVMTKPIJBKJH-OLFUNREKSA-N
XLogP8.85
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.46
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(4E)-3-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]naphthalen-1-ylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[(Z)-[(4E)-3-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]naphthalen-1-ylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile (CID 163654635) is 4-[(Z)-[(4E)-3-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]naphthalen-1-ylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[(Z)-[(4E)-3-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]naphthalen-1-ylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[(Z)-[(4E)-3-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]naphthalen-1-ylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile is N#C/C(c1c(F)c(F)c(C#N)c(F)c1F)=c1/cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)/c(=C(\C#N)c2c(F)c(F)c(C#N)c(F)c2F)c2ccccc12.
What is the InChIKey of 4-[(Z)-[(4E)-3-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]naphthalen-1-ylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is IPCVMTKPIJBKJH-OLFUNREKSA-N. The full InChI is InChI=1S/C36H8F14N4/c37-27-22(11-53)28(38)32(42)25(31(27)41)20(9-51)19-8-18(13-5-14(35(45,46)47)7-15(6-13)36(48,49)50)24(17-4-2-1-3-16(17)19)21(10-52)26-33(43)29(39)23(12-54)30(40)34(26)44/h1-8H/b20-19+,24-21+.
What are the key properties of 4-[(Z)-[(4E)-3-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]naphthalen-1-ylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[(Z)-[(4E)-3-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]naphthalen-1-ylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 762.46 g/mol, XLogP of 8.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(4E)-3-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]naphthalen-1-ylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 163654635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).