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

C35H17F3N4 — CID 123831706

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

[(6Z)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 123831706) has the molecular formula C35H17F3N4 and a molecular weight of 550.54 g/mol. Its IUPAC name is [(6Z)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

• Compound Name: [(6Z)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
• PubChem CID: 123831706
• Molecular Formula: C35H17F3N4
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.14
• IUPAC Name: [(6Z)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
• SMILES: [C-]#[N+]/N=c1/c2cc(-c3ccc(-c4ccccc4)cc3)ccc2c2cc3/c(=N/C#N)c4cc(C(F)(F)F)ccc4c3cc12
• InChI: InChI=1S/C35H17F3N4/c1-40-42-34-29-15-23(22-9-7-21(8-10-22)20-5-3-2-4-6-20)11-13-25(29)28-17-31-27(18-32(28)34)26-14-12-24(35(36,37)38)16-30(26)33(31)41-19-39/h2-18H/b41-33+,42-34-
• InChIKey: BHPKCXOCSVDBGA-ZCYRKRMFSA-N
• XLogP: 8.64
• TPSA: 52.87 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide?

The IUPAC name of [(6Z)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 123831706) is [(6Z)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide.

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

The canonical SMILES for [(6Z)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]/N=c1/c2cc(-c3ccc(-c4ccccc4)cc3)ccc2c2cc3/c(=N/C#N)c4cc(C(F)(F)F)ccc4c3cc12.

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

The InChIKey is BHPKCXOCSVDBGA-ZCYRKRMFSA-N. The full InChI is InChI=1S/C35H17F3N4/c1-40-42-34-29-15-23(22-9-7-21(8-10-22)20-5-3-2-4-6-20)11-13-25(29)28-17-31-27(18-32(28)34)26-14-12-24(35(36,37)38)16-30(26)33(31)41-19-39/h2-18H/b41-33+,42-34-.

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

[(6Z)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 550.54 g/mol, XLogP of 8.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 123831706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).