(2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile

C34H10F4N6 — CID 140872804

About (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 140872804) has the molecular formula C34H10F4N6 and a molecular weight of 578.49 g/mol. Its IUPAC name is (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 140872804
• Molecular Formula: C34H10F4N6
• Molecular Weight: 578.49 g/mol
• Exact Mass: 578.09
• IUPAC Name: (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc3c(c2)/C(=C(\C#N)[N+]#[C-])c2cc(-c4nc(F)c(F)c(F)c4F)ccc2-3)/C(=C(/C#N)[N+]#[C-])c2ccccc21
• InChI: InChI=1S/C34H10F4N6/c1-41-24(14-39)27-22-12-16(26-28(25(15-40)42-2)20-6-4-5-7-21(20)33(26)43-3)8-10-18(22)19-11-9-17(13-23(19)27)32-30(36)29(35)31(37)34(38)44-32/h4-13H/b27-24-,28-25-
• InChIKey: YIWLZCGVRBUSBM-FRUUGIBISA-N
• XLogP: 8.44
• TPSA: 73.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.49
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile (CID 140872804) is (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C1=C(c2ccc3c(c2)/C(=C(\C#N)[N+]#[C-])c2cc(-c4nc(F)c(F)c(F)c4F)ccc2-3)/C(=C(/C#N)[N+]#[C-])c2ccccc21.

What is the InChIKey of (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is YIWLZCGVRBUSBM-FRUUGIBISA-N. The full InChI is InChI=1S/C34H10F4N6/c1-41-24(14-39)27-22-12-16(26-28(25(15-40)42-2)20-6-4-5-7-21(20)33(26)43-3)8-10-18(22)19-11-9-17(13-23(19)27)32-30(36)29(35)31(37)34(38)44-32/h4-13H/b27-24-,28-25-.

What are the key properties of (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 578.49 g/mol, XLogP of 8.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyanoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 140872804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).