(2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile

C30H10F3N5O — CID 140872818

About (2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile

(2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile (PubChem CID 140872818) has the molecular formula C30H10F3N5O and a molecular weight of 513.44 g/mol. Its IUPAC name is (2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 140872818
• Molecular Formula: C30H10F3N5O
• Molecular Weight: 513.44 g/mol
• Exact Mass: 513.08
• IUPAC Name: (2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc3c(c2)/C(=C(\C#N)[N+]#[C-])c2ccccc2-3)/C(=C(/C#N)[N+]#[C-])c2cc(OC(F)(F)F)ccc21
• InChI: InChI=1S/C30H10F3N5O/c1-36-24(14-34)27-20-7-5-4-6-18(20)19-10-8-16(12-22(19)27)26-28(25(15-35)37-2)23-13-17(39-30(31,32)33)9-11-21(23)29(26)38-3/h4-13H/b27-24+,28-25-
• InChIKey: VBVUHXJJWPTMIZ-BOQRKYGMSA-N
• XLogP: 7.72
• TPSA: 69.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile (CID 140872818) is (2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C1=C(c2ccc3c(c2)/C(=C(\C#N)[N+]#[C-])c2ccccc2-3)/C(=C(/C#N)[N+]#[C-])c2cc(OC(F)(F)F)ccc21.

What is the InChIKey of (2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile?

The InChIKey is VBVUHXJJWPTMIZ-BOQRKYGMSA-N. The full InChI is InChI=1S/C30H10F3N5O/c1-36-24(14-34)27-20-7-5-4-6-18(20)19-10-8-16(12-22(19)27)26-28(25(15-35)37-2)23-13-17(39-30(31,32)33)9-11-21(23)29(26)38-3/h4-13H/b27-24+,28-25-.

What are the key properties of (2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile has a molecular weight of 513.44 g/mol, XLogP of 7.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 140872818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).