[(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide

C33H15F3N4 — CID 58509801

About [(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide

[(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 58509801) has the molecular formula C33H15F3N4 and a molecular weight of 524.51 g/mol. Its IUPAC name is [(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

• Compound Name: [(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
• PubChem CID: 58509801
• Molecular Formula: C33H15F3N4
• Molecular Weight: 524.51 g/mol
• Exact Mass: 524.12
• IUPAC Name: [(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
• SMILES: [C-]#[N+]/N=c1\c2cc(-c3cccc4ccccc34)ccc2c2cc3/c(=N/C#N)c4cc(C(F)(F)F)ccc4c3cc12
• InChI: InChI=1S/C33H15F3N4/c1-38-40-32-27-13-19(22-8-4-6-18-5-2-3-7-21(18)22)9-11-23(27)26-15-29-25(16-30(26)32)24-12-10-20(33(34,35)36)14-28(24)31(29)39-17-37/h2-16H/b39-31+,40-32+
• InChIKey: LVBYPEPRYFNISJ-UTKMUYHOSA-N
• XLogP: 8.13
• TPSA: 52.87 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	8.13
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 [(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide?

The IUPAC name of [(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 58509801) is [(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide.

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

The canonical SMILES for [(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3cccc4ccccc34)ccc2c2cc3/c(=N/C#N)c4cc(C(F)(F)F)ccc4c3cc12.

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

The InChIKey is LVBYPEPRYFNISJ-UTKMUYHOSA-N. The full InChI is InChI=1S/C33H15F3N4/c1-38-40-32-27-13-19(22-8-4-6-18-5-2-3-7-21(18)22)9-11-23(27)26-15-29-25(16-30(26)32)24-12-10-20(33(34,35)36)14-28(24)31(29)39-17-37/h2-16H/b39-31+,40-32+.

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

[(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 524.51 g/mol, XLogP of 8.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 58509801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).