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

C29H3F8N5 — CID 140872812

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

(2Z)-2-[7-[(1E)-1-[cyano(isocyano)methylidene]-4,5,6,7-tetrafluoro-3-isocyanoinden-2-yl]-1,2,3,4-tetrafluorofluoren-9-ylidene]-2-isocyanoacetonitrile (PubChem CID 140872812) has the molecular formula C29H3F8N5 and a molecular weight of 573.36 g/mol. Its IUPAC name is (2Z)-2-[7-[(1E)-1-[cyano(isocyano)methylidene]-4,5,6,7-tetrafluoro-3-isocyanoinden-2-yl]-1,2,3,4-tetrafluorofluoren-9-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[7-[(1E)-1-[cyano(isocyano)methylidene]-4,5,6,7-tetrafluoro-3-isocyanoinden-2-yl]-1,2,3,4-tetrafluorofluoren-9-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 140872812
• Molecular Formula: C29H3F8N5
• Molecular Weight: 573.36 g/mol
• Exact Mass: 573.03
• IUPAC Name: (2Z)-2-[7-[(1E)-1-[cyano(isocyano)methylidene]-4,5,6,7-tetrafluoro-3-isocyanoinden-2-yl]-1,2,3,4-tetrafluorofluoren-9-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc3c(c2)/C(=C(\C#N)[N+]#[C-])c2c(F)c(F)c(F)c(F)c2-3)/C(=C(/C#N)[N+]#[C-])c2c(F)c(F)c(F)c(F)c21
• InChI: InChI=1S/C29H3F8N5/c1-40-12(7-38)15-11-6-9(4-5-10(11)16-18(15)22(31)26(35)25(34)21(16)30)14-17(13(8-39)41-2)19-20(29(14)42-3)24(33)28(37)27(36)23(19)32/h4-6H/b15-12-,17-13+
• InChIKey: WNBFQMOPOGIQLP-AYCYWLMJSA-N
• XLogP: 7.94
• TPSA: 60.66 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.36
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-[7-[(1E)-1-[cyano(isocyano)methylidene]-4,5,6,7-tetrafluoro-3-isocyanoinden-2-yl]-1,2,3,4-tetrafluorofluoren-9-ylidene]-2-isocyanoacetonitrile (CID 140872812) is (2Z)-2-[7-[(1E)-1-[cyano(isocyano)methylidene]-4,5,6,7-tetrafluoro-3-isocyanoinden-2-yl]-1,2,3,4-tetrafluorofluoren-9-ylidene]-2-isocyanoacetonitrile.

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

The canonical SMILES for (2Z)-2-[7-[(1E)-1-[cyano(isocyano)methylidene]-4,5,6,7-tetrafluoro-3-isocyanoinden-2-yl]-1,2,3,4-tetrafluorofluoren-9-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C1=C(c2ccc3c(c2)/C(=C(\C#N)[N+]#[C-])c2c(F)c(F)c(F)c(F)c2-3)/C(=C(/C#N)[N+]#[C-])c2c(F)c(F)c(F)c(F)c21.

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

The InChIKey is WNBFQMOPOGIQLP-AYCYWLMJSA-N. The full InChI is InChI=1S/C29H3F8N5/c1-40-12(7-38)15-11-6-9(4-5-10(11)16-18(15)22(31)26(35)25(34)21(16)30)14-17(13(8-39)41-2)19-20(29(14)42-3)24(33)28(37)27(36)23(19)32/h4-6H/b15-12-,17-13+.

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

(2Z)-2-[7-[(1E)-1-[cyano(isocyano)methylidene]-4,5,6,7-tetrafluoro-3-isocyanoinden-2-yl]-1,2,3,4-tetrafluorofluoren-9-ylidene]-2-isocyanoacetonitrile has a molecular weight of 573.36 g/mol, XLogP of 7.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[7-[(1E)-1-[cyano(isocyano)methylidene]-4,5,6,7-tetrafluoro-3-isocyanoinden-2-yl]-1,2,3,4-tetrafluorofluoren-9-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 140872812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).