[(6Z)-6-isocyanoimino-2,8-bis[4-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide

C36H16F6N4O2 — CID 123218612

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

[(6Z)-6-isocyanoimino-2,8-bis[4-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 123218612) has the molecular formula C36H16F6N4O2 and a molecular weight of 650.54 g/mol. Its IUPAC name is [(6Z)-6-isocyanoimino-2,8-bis[4-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

• Compound Name: [(6Z)-6-isocyanoimino-2,8-bis[4-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
• PubChem CID: 123218612
• Molecular Formula: C36H16F6N4O2
• Molecular Weight: 650.54 g/mol
• Exact Mass: 650.12
• IUPAC Name: [(6Z)-6-isocyanoimino-2,8-bis[4-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
• SMILES: [C-]#[N+]/N=c1/c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(OC(F)(F)F)cc5)ccc4c3cc12
• InChI: InChI=1S/C36H16F6N4O2/c1-44-46-34-30-15-22(20-4-10-24(11-5-20)48-36(40,41)42)7-13-26(30)28-16-31-27(17-32(28)34)25-12-6-21(14-29(25)33(31)45-18-43)19-2-8-23(9-3-19)47-35(37,38)39/h2-17H/b45-33+,46-34-
• InChIKey: AXJGLGDHCDMSIL-ZUDNACILSA-N
• XLogP: 9.42
• 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	9.42
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 [(6Z)-6-isocyanoimino-2,8-bis[4-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?

The IUPAC name of [(6Z)-6-isocyanoimino-2,8-bis[4-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 123218612) is [(6Z)-6-isocyanoimino-2,8-bis[4-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide.

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

The canonical SMILES for [(6Z)-6-isocyanoimino-2,8-bis[4-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]/N=c1/c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(OC(F)(F)F)cc5)ccc4c3cc12.

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

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

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

[(6Z)-6-isocyanoimino-2,8-bis[4-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 650.54 g/mol, XLogP of 9.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z)-6-isocyanoimino-2,8-bis[4-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 123218612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).