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

C35H12F4N6 — CID 159803694

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

(2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyano-6-methylinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 159803694) has the molecular formula C35H12F4N6 and a molecular weight of 592.52 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-isocyano-6-methylinden-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-isocyano-6-methylinden-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 159803694
• Molecular Formula: C35H12F4N6
• Molecular Weight: 592.52 g/mol
• Exact Mass: 592.11
• IUPAC Name: (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyano-6-methylinden-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-])c2cc(C)ccc21
• InChI: InChI=1S/C35H12F4N6/c1-16-5-8-21-22(11-16)29(26(15-41)43-3)27(34(21)44-4)17-6-9-19-20-10-7-18(33-31(37)30(36)32(38)35(39)45-33)13-24(20)28(23(19)12-17)25(14-40)42-2/h5-13H,1H3/b28-25-,29-26-
• InChIKey: CUYHWEPTORKMQS-RZEXXKRKSA-N
• XLogP: 8.75
• TPSA: 73.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.52
LogP ≤ 5	8.75
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-isocyano-6-methylinden-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-isocyano-6-methylinden-1-ylidene]-2-isocyanoacetonitrile (CID 159803694) is (2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyano-6-methylinden-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-isocyano-6-methylinden-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-isocyano-6-methylinden-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-])c2cc(C)ccc21.

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-isocyano-6-methylinden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is CUYHWEPTORKMQS-RZEXXKRKSA-N. The full InChI is InChI=1S/C35H12F4N6/c1-16-5-8-21-22(11-16)29(26(15-41)43-3)27(34(21)44-4)17-6-9-19-20-10-7-18(33-31(37)30(36)32(38)35(39)45-33)13-24(20)28(23(19)12-17)25(14-40)42-2/h5-13H,1H3/b28-25-,29-26-.

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-isocyano-6-methylinden-1-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[2-[(9Z)-9-[cyano(isocyano)methylidene]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-2-yl]-3-isocyano-6-methylinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 592.52 g/mol, XLogP of 8.75, 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-isocyano-6-methylinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 159803694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).