2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile

C30H6Cl6F9N3 — CID 123852467

IUPAC2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile
SMILESN#CC(=C1C(=C(C#N)c2c(Cl)c(F)c(CF)c(F)c2Cl)C1=C(C#N)c1c(Cl)c(F)c(CF)c(F)c1Cl)c1c(Cl)c(F)c(CF)c(F)c1Cl
InChIInChI=1S/C30H6Cl6F9N3/c31-19-16(20(32)26(41)7(1-37)25(19)40)10(4-46)13-14(11(5-47)17-21(33)27(42)8(2-38)28(43)22(17)34)15(13)12(6-48)18-23(35)29(44)9(3-39)30(45)24(18)36/h1-3H2/b13-10-,14-11-,15-12-
InChIKeyZYJPXWJTJHOGKM-VGPRYMHKSA-N
MW792.10 g/mol
LogP12.10
Rot. Bonds6

About 2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile

2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile (PubChem CID 123852467) has the molecular formula C30H6Cl6F9N3 and a molecular weight of 792.10 g/mol. Its IUPAC name is 2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile
PubChem CID123852467
Molecular FormulaC30H6Cl6F9N3
Molecular Weight792.10 g/mol
Exact Mass788.85
IUPAC Name2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile
SMILESN#CC(=C1C(=C(C#N)c2c(Cl)c(F)c(CF)c(F)c2Cl)C1=C(C#N)c1c(Cl)c(F)c(CF)c(F)c1Cl)c1c(Cl)c(F)c(CF)c(F)c1Cl
InChIInChI=1S/C30H6Cl6F9N3/c31-19-16(20(32)26(41)7(1-37)25(19)40)10(4-46)13-14(11(5-47)17-21(33)27(42)8(2-38)28(43)22(17)34)15(13)12(6-48)18-23(35)29(44)9(3-39)30(45)24(18)36/h1-3H2/b13-10-,14-11-,15-12-
InChIKeyZYJPXWJTJHOGKM-VGPRYMHKSA-N
XLogP12.10
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.10
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile (CID 123852467) is 2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile is N#CC(=C1C(=C(C#N)c2c(Cl)c(F)c(CF)c(F)c2Cl)C1=C(C#N)c1c(Cl)c(F)c(CF)c(F)c1Cl)c1c(Cl)c(F)c(CF)c(F)c1Cl.
What is the InChIKey of 2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile?
The InChIKey is ZYJPXWJTJHOGKM-VGPRYMHKSA-N. The full InChI is InChI=1S/C30H6Cl6F9N3/c31-19-16(20(32)26(41)7(1-37)25(19)40)10(4-46)13-14(11(5-47)17-21(33)27(42)8(2-38)28(43)22(17)34)15(13)12(6-48)18-23(35)29(44)9(3-39)30(45)24(18)36/h1-3H2/b13-10-,14-11-,15-12-.
What are the key properties of 2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile?
2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile has a molecular weight of 792.10 g/mol, XLogP of 12.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[cyano-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,6-dichloro-3,5-difluoro-4-(fluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 123852467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).