[6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide

C36H16F6N4O2 — CID 90740041

About [6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide

[6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 90740041) has the molecular formula C36H16F6N4O2 and a molecular weight of 650.54 g/mol. Its IUPAC name is [6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

• Compound Name: [6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide
• PubChem CID: 90740041
• Molecular Formula: C36H16F6N4O2
• Molecular Weight: 650.54 g/mol
• Exact Mass: 650.12
• IUPAC Name: [6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide
• SMILES: [C-]#[N+]N=c1c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2c2cc3/c(=N/C#N)c4cc(Oc5ccc(C(F)(F)F)cc5)ccc4c3cc12
• InChI: InChI=1S/C36H16F6N4O2/c1-44-46-34-30-15-24(48-22-8-4-20(5-9-22)36(40,41)42)11-13-26(30)28-16-31-27(17-32(28)34)25-12-10-23(14-29(25)33(31)45-18-43)47-21-6-2-19(3-7-21)35(37,38)39/h2-17H/b45-33+,46-34?
• InChIKey: RJOAFPMZXWVSTG-ZBCNBCKZSA-N
• XLogP: 9.91
• TPSA: 71.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.54
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide?

The IUPAC name of [6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 90740041) is [6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide.

What is the SMILES notation for [6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide?

The canonical SMILES for [6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]N=c1c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2c2cc3/c(=N/C#N)c4cc(Oc5ccc(C(F)(F)F)cc5)ccc4c3cc12.

What is the InChIKey of [6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide?

The InChIKey is RJOAFPMZXWVSTG-ZBCNBCKZSA-N. The full InChI is InChI=1S/C36H16F6N4O2/c1-44-46-34-30-15-24(48-22-8-4-20(5-9-22)36(40,41)42)11-13-26(30)28-16-31-27(17-32(28)34)25-12-10-23(14-29(25)33(31)45-18-43)47-21-6-2-19(3-7-21)35(37,38)39/h2-17H/b45-33+,46-34?.

What are the key properties of [6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide?

[6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 650.54 g/mol, XLogP of 9.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 90740041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).