4,5-diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile

C54H29F12N9 — CID 123940495

About 4,5-diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile

4,5-diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile (PubChem CID 123940495) has the molecular formula C54H29F12N9 and a molecular weight of 1031.86 g/mol. Its IUPAC name is 4,5-diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4,5-diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile
• PubChem CID: 123940495
• Molecular Formula: C54H29F12N9
• Molecular Weight: 1031.86 g/mol
• Exact Mass: 1031.24
• IUPAC Name: 4,5-diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C)c(C#N)cc1[N+]#[C-].[C-]#[N+]c1ccc(C#N)cc1.[C-]#[N+]c1ccc(C(c2ccc(C)c(C#N)c2)(C(F)(F)F)C(F)(F)F)cc1[N+]#[C-].[C-]#[N+]c1ccc(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C19H9F6N3.C17H11F6N.C10H5N3.C8H4N2/c1-11-4-5-13(8-12(11)10-26)17(18(20,21)22,19(23,24)25)14-6-7-15(27-2)16(9-14)28-3;1-11-3-5-12(6-4-11)15(16(18,19)20,17(21,22)23)13-7-9-14(24-2)10-8-13;1-7-4-9(12-2)10(13-3)5-8(7)6-11;1-10-8-4-2-7(6-9)3-5-8/h4-9H,1H3;3-10H,1H3;4-5H,1H3;2-5H
• InChIKey: MCPKEXDDIYRENF-UHFFFAOYSA-N
• XLogP: 17.41
• TPSA: 97.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.86
LogP ≤ 5	17.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile?

The IUPAC name of 4,5-diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile (CID 123940495) is 4,5-diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile.

What is the SMILES notation for 4,5-diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile?

The canonical SMILES for 4,5-diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile is [C-]#[N+]c1cc(C)c(C#N)cc1[N+]#[C-].[C-]#[N+]c1ccc(C#N)cc1.[C-]#[N+]c1ccc(C(c2ccc(C)c(C#N)c2)(C(F)(F)F)C(F)(F)F)cc1[N+]#[C-].[C-]#[N+]c1ccc(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 4,5-diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile?

The InChIKey is MCPKEXDDIYRENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F6N3.C17H11F6N.C10H5N3.C8H4N2/c1-11-4-5-13(8-12(11)10-26)17(18(20,21)22,19(23,24)25)14-6-7-15(27-2)16(9-14)28-3;1-11-3-5-12(6-4-11)15(16(18,19)20,17(21,22)23)13-7-9-14(24-2)10-8-13;1-7-4-9(12-2)10(13-3)5-8(7)6-11;1-10-8-4-2-7(6-9)3-5-8/h4-9H,1H3;3-10H,1H3;4-5H,1H3;2-5H.

What are the key properties of 4,5-diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile?

4,5-diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile has a molecular weight of 1031.86 g/mol, XLogP of 17.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-diisocyano-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzonitrile;1-[1,1,1,3,3,3-hexafluoro-2-(4-isocyanophenyl)propan-2-yl]-4-methylbenzene;4-isocyanobenzonitrile is sourced from PubChem (CID 123940495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).