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

C70H18F14N12O — CID 158830536

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

(2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethyl)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile (PubChem CID 158830536) has the molecular formula C70H18F14N12O and a molecular weight of 1308.97 g/mol. Its IUPAC name is (2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethyl)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethyl)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 158830536
• Molecular Formula: C70H18F14N12O
• Molecular Weight: 1308.97 g/mol
• Exact Mass: 1308.15
• IUPAC Name: (2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethyl)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-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(F)(F)F)ccc21.[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(OC(F)(F)F)ccc21
• InChI: InChI=1S/C35H9F7N6O.C35H9F7N6/c1-45-24(13-43)27-21-10-15(4-7-18(21)19-8-5-16(11-22(19)27)32-30(37)29(36)31(38)34(39)48-32)26-28(25(14-44)46-2)23-12-17(49-35(40,41)42)6-9-20(23)33(26)47-3;1-45-24(13-43)27-21-10-15(26-28(25(14-44)46-2)23-12-17(35(40,41)42)6-9-20(23)33(26)47-3)4-7-18(21)19-8-5-16(11-22(19)27)32-30(37)29(36)31(38)34(39)48-32/h4-12H;4-12H/b2*27-24-,28-25-
• InChIKey: IWZHHQWTIBYOMX-OSSHMNJLSA-N
• XLogP: 18.80
• TPSA: 156.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1308.97
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethyl)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile (CID 158830536) is (2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethyl)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile.

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

The canonical SMILES for (2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethyl)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-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(F)(F)F)ccc21.[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(OC(F)(F)F)ccc21.

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

The InChIKey is IWZHHQWTIBYOMX-OSSHMNJLSA-N. The full InChI is InChI=1S/C35H9F7N6O.C35H9F7N6/c1-45-24(13-43)27-21-10-15(4-7-18(21)19-8-5-16(11-22(19)27)32-30(37)29(36)31(38)34(39)48-32)26-28(25(14-44)46-2)23-12-17(49-35(40,41)42)6-9-20(23)33(26)47-3;1-45-24(13-43)27-21-10-15(26-28(25(14-44)46-2)23-12-17(35(40,41)42)6-9-20(23)33(26)47-3)4-7-18(21)19-8-5-16(11-22(19)27)32-30(37)29(36)31(38)34(39)48-32/h4-12H;4-12H/b2*27-24-,28-25-.

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

(2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethyl)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1308.97 g/mol, XLogP of 18.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethoxy)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(3Z)-3-[cyano(isocyano)methylidene]-1-isocyano-5-(trifluoromethyl)inden-2-yl]-7-(3,4,5,6-tetrafluoro-2-pyridinyl)fluoren-9-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 158830536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).