2-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile

C29H3F16N3 — CID 76832780

IUPAC2-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile
SMILESCc1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(F)c(F)c3F)C2=C(C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C29H3F16N3/c1-5-16(30)18(32)12(19(33)17(5)31)6(2-46)9-10(11(9)8(4-48)14-22(36)26(40)28(42)27(41)23(14)37)7(3-47)13-20(34)24(38)15(29(43,44)45)25(39)21(13)35/h1H3
InChIKeyDJQVDPGWRSRKCG-UHFFFAOYSA-N
MW697.33 g/mol
LogP9.07
Rot. Bonds3

About 2-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile

2-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile (PubChem CID 76832780) has the molecular formula C29H3F16N3 and a molecular weight of 697.33 g/mol. Its IUPAC name is 2-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile
PubChem CID76832780
Molecular FormulaC29H3F16N3
Molecular Weight697.33 g/mol
Exact Mass697.01
IUPAC Name2-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile
SMILESCc1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(F)c(F)c3F)C2=C(C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C29H3F16N3/c1-5-16(30)18(32)12(19(33)17(5)31)6(2-46)9-10(11(9)8(4-48)14-22(36)26(40)28(42)27(41)23(14)37)7(3-47)13-20(34)24(38)15(29(43,44)45)25(39)21(13)35/h1H3
InChIKeyDJQVDPGWRSRKCG-UHFFFAOYSA-N
XLogP9.07
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.33
LogP ≤ 59.07
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile?
The IUPAC name of 2-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile (CID 76832780) is 2-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile?
The canonical SMILES for 2-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile is Cc1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(F)c(F)c3F)C2=C(C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F.
What is the InChIKey of 2-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile?
The InChIKey is DJQVDPGWRSRKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H3F16N3/c1-5-16(30)18(32)12(19(33)17(5)31)6(2-46)9-10(11(9)8(4-48)14-22(36)26(40)28(42)27(41)23(14)37)7(3-47)13-20(34)24(38)15(29(43,44)45)25(39)21(13)35/h1H3.
What are the key properties of 2-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile?
2-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile has a molecular weight of 697.33 g/mol, XLogP of 9.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile is sourced from PubChem (CID 76832780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).