(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile

C28H9F8N5 — CID 172957654

About (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile

(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile (PubChem CID 172957654) has the molecular formula C28H9F8N5 and a molecular weight of 567.40 g/mol. Its IUPAC name is (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile
• PubChem CID: 172957654
• Molecular Formula: C28H9F8N5
• Molecular Weight: 567.40 g/mol
• Exact Mass: 567.07
• IUPAC Name: (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile
• SMILES: [C-]#[N+]/N=C1\C=C/C(=C(/C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)C=C1N(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C28H9F8N5/c1-38-28-26(35)24(33)23(25(34)27(28)36)20(12-37)13-3-4-21(40-39-2)22(5-13)41(18-8-14(29)6-15(30)9-18)19-10-16(31)7-17(32)11-19/h3-11H/b20-13+,40-21+
• InChIKey: ACVRVMYWABIZGR-CWAMGJKKSA-N
• XLogP: 8.19
• TPSA: 48.11 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.40
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'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': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile?

The IUPAC name of (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile (CID 172957654) is (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile.

What is the SMILES notation for (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile?

The canonical SMILES for (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile is [C-]#[N+]/N=C1\C=C/C(=C(/C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)C=C1N(c1cc(F)cc(F)c1)c1cc(F)cc(F)c1.

What is the InChIKey of (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile?

The InChIKey is ACVRVMYWABIZGR-CWAMGJKKSA-N. The full InChI is InChI=1S/C28H9F8N5/c1-38-28-26(35)24(33)23(25(34)27(28)36)20(12-37)13-3-4-21(40-39-2)22(5-13)41(18-8-14(29)6-15(30)9-18)19-10-16(31)7-17(32)11-19/h3-11H/b20-13+,40-21+.

What are the key properties of (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile?

(2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile has a molecular weight of 567.40 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(4E)-3-(N-(3,5-difluorophenyl)-3,5-difluoroanilino)-4-isocyanoiminocyclohexa-2,5-dien-1-ylidene]-2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)acetonitrile is sourced from PubChem (CID 172957654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).