2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-(fluoromethyl)cyclohexen-1-yl]amino]heptyl]-5-(fluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile

C29H29F2N7 — CID 165038431

IUPAC2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-(fluoromethyl)cyclohexen-1-yl]amino]heptyl]-5-(fluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C1\CC(CF)CC(NCCCCCCCC2=C(C#N)C(=C(C#N)C#N)CC(CF)C2)=C1C#N
InChIInChI=1S/C29H29F2N7/c1-37-29(19-36)25-11-21(14-31)12-28(27(25)18-35)38-8-6-4-2-3-5-7-22-9-20(13-30)10-24(26(22)17-34)23(15-32)16-33/h20-21,38H,2-14H2/b29-25+
InChIKeyOELKCTCDEUNDPS-XLVZBRSZSA-N
MW513.60 g/mol
LogP6.31
Rot. Bonds11

About 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-(fluoromethyl)cyclohexen-1-yl]amino]heptyl]-5-(fluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile

2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-(fluoromethyl)cyclohexen-1-yl]amino]heptyl]-5-(fluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 165038431) has the molecular formula C29H29F2N7 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-(fluoromethyl)cyclohexen-1-yl]amino]heptyl]-5-(fluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-(fluoromethyl)cyclohexen-1-yl]amino]heptyl]-5-(fluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID165038431
Molecular FormulaC29H29F2N7
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-(fluoromethyl)cyclohexen-1-yl]amino]heptyl]-5-(fluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C1\CC(CF)CC(NCCCCCCCC2=C(C#N)C(=C(C#N)C#N)CC(CF)C2)=C1C#N
InChIInChI=1S/C29H29F2N7/c1-37-29(19-36)25-11-21(14-31)12-28(27(25)18-35)38-8-6-4-2-3-5-7-22-9-20(13-30)10-24(26(22)17-34)23(15-32)16-33/h20-21,38H,2-14H2/b29-25+
InChIKeyOELKCTCDEUNDPS-XLVZBRSZSA-N
XLogP6.31
TPSA135.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-(fluoromethyl)cyclohexen-1-yl]amino]heptyl]-5-(fluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-(fluoromethyl)cyclohexen-1-yl]amino]heptyl]-5-(fluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile (CID 165038431) is 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-(fluoromethyl)cyclohexen-1-yl]amino]heptyl]-5-(fluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-(fluoromethyl)cyclohexen-1-yl]amino]heptyl]-5-(fluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-(fluoromethyl)cyclohexen-1-yl]amino]heptyl]-5-(fluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile is [C-]#[N+]/C(C#N)=C1\CC(CF)CC(NCCCCCCCC2=C(C#N)C(=C(C#N)C#N)CC(CF)C2)=C1C#N.
What is the InChIKey of 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-(fluoromethyl)cyclohexen-1-yl]amino]heptyl]-5-(fluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is OELKCTCDEUNDPS-XLVZBRSZSA-N. The full InChI is InChI=1S/C29H29F2N7/c1-37-29(19-36)25-11-21(14-31)12-28(27(25)18-35)38-8-6-4-2-3-5-7-22-9-20(13-30)10-24(26(22)17-34)23(15-32)16-33/h20-21,38H,2-14H2/b29-25+.
What are the key properties of 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-(fluoromethyl)cyclohexen-1-yl]amino]heptyl]-5-(fluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile?
2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-(fluoromethyl)cyclohexen-1-yl]amino]heptyl]-5-(fluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 513.60 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-(fluoromethyl)cyclohexen-1-yl]amino]heptyl]-5-(fluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 165038431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).