(2E)-2-isocyano-2-[2-methyl-3-(3-methylphenyl)-7-(trifluoromethoxy)-6-[3-(trifluoromethyl)phenyl]fluoren-9-ylidene]acetonitrile

C32H18F6N2O — CID 158136083

About (2E)-2-isocyano-2-[2-methyl-3-(3-methylphenyl)-7-(trifluoromethoxy)-6-[3-(trifluoromethyl)phenyl]fluoren-9-ylidene]acetonitrile

(2E)-2-isocyano-2-[2-methyl-3-(3-methylphenyl)-7-(trifluoromethoxy)-6-[3-(trifluoromethyl)phenyl]fluoren-9-ylidene]acetonitrile (PubChem CID 158136083) has the molecular formula C32H18F6N2O and a molecular weight of 560.50 g/mol. Its IUPAC name is (2E)-2-isocyano-2-[2-methyl-3-(3-methylphenyl)-7-(trifluoromethoxy)-6-[3-(trifluoromethyl)phenyl]fluoren-9-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2E)-2-isocyano-2-[2-methyl-3-(3-methylphenyl)-7-(trifluoromethoxy)-6-[3-(trifluoromethyl)phenyl]fluoren-9-ylidene]acetonitrile
• PubChem CID: 158136083
• Molecular Formula: C32H18F6N2O
• Molecular Weight: 560.50 g/mol
• Exact Mass: 560.13
• IUPAC Name: (2E)-2-isocyano-2-[2-methyl-3-(3-methylphenyl)-7-(trifluoromethoxy)-6-[3-(trifluoromethyl)phenyl]fluoren-9-ylidene]acetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\c2cc(C)c(-c3cccc(C)c3)cc2-c2cc(-c3cccc(C(F)(F)F)c3)c(OC(F)(F)F)cc21
• InChI: InChI=1S/C32H18F6N2O/c1-17-6-4-7-19(10-17)22-13-24-25-14-23(20-8-5-9-21(12-20)31(33,34)35)29(41-32(36,37)38)15-27(25)30(28(16-39)40-3)26(24)11-18(22)2/h4-15H,1-2H3/b30-28+
• InChIKey: MASOAKZIAZACQD-SJCQXOIGSA-N
• XLogP: 9.74
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.50
LogP ≤ 5	9.74
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'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-isocyano-2-[2-methyl-3-(3-methylphenyl)-7-(trifluoromethoxy)-6-[3-(trifluoromethyl)phenyl]fluoren-9-ylidene]acetonitrile?

The IUPAC name of (2E)-2-isocyano-2-[2-methyl-3-(3-methylphenyl)-7-(trifluoromethoxy)-6-[3-(trifluoromethyl)phenyl]fluoren-9-ylidene]acetonitrile (CID 158136083) is (2E)-2-isocyano-2-[2-methyl-3-(3-methylphenyl)-7-(trifluoromethoxy)-6-[3-(trifluoromethyl)phenyl]fluoren-9-ylidene]acetonitrile.

What is the SMILES notation for (2E)-2-isocyano-2-[2-methyl-3-(3-methylphenyl)-7-(trifluoromethoxy)-6-[3-(trifluoromethyl)phenyl]fluoren-9-ylidene]acetonitrile?

The canonical SMILES for (2E)-2-isocyano-2-[2-methyl-3-(3-methylphenyl)-7-(trifluoromethoxy)-6-[3-(trifluoromethyl)phenyl]fluoren-9-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\c2cc(C)c(-c3cccc(C)c3)cc2-c2cc(-c3cccc(C(F)(F)F)c3)c(OC(F)(F)F)cc21.

What is the InChIKey of (2E)-2-isocyano-2-[2-methyl-3-(3-methylphenyl)-7-(trifluoromethoxy)-6-[3-(trifluoromethyl)phenyl]fluoren-9-ylidene]acetonitrile?

The InChIKey is MASOAKZIAZACQD-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H18F6N2O/c1-17-6-4-7-19(10-17)22-13-24-25-14-23(20-8-5-9-21(12-20)31(33,34)35)29(41-32(36,37)38)15-27(25)30(28(16-39)40-3)26(24)11-18(22)2/h4-15H,1-2H3/b30-28+.

What are the key properties of (2E)-2-isocyano-2-[2-methyl-3-(3-methylphenyl)-7-(trifluoromethoxy)-6-[3-(trifluoromethyl)phenyl]fluoren-9-ylidene]acetonitrile?

(2E)-2-isocyano-2-[2-methyl-3-(3-methylphenyl)-7-(trifluoromethoxy)-6-[3-(trifluoromethyl)phenyl]fluoren-9-ylidene]acetonitrile has a molecular weight of 560.50 g/mol, XLogP of 9.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-isocyano-2-[2-methyl-3-(3-methylphenyl)-7-(trifluoromethoxy)-6-[3-(trifluoromethyl)phenyl]fluoren-9-ylidene]acetonitrile is sourced from PubChem (CID 158136083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).