[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide

C42H23F3N4 — CID 58509760

About [(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide

[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide (PubChem CID 58509760) has the molecular formula C42H23F3N4 and a molecular weight of 640.67 g/mol. Its IUPAC name is [(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide.

Molecular Properties

• Compound Name: [(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide
• PubChem CID: 58509760
• Molecular Formula: C42H23F3N4
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.19
• IUPAC Name: [(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide
• SMILES: [C-]#[N+]/N=c1\c2cc(-c3cccc(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cccc(C(F)(F)F)c5)ccc4c3c(-c3ccccc3)c12
• InChI: InChI=1S/C42H23F3N4/c1-24-8-6-11-26(18-24)28-14-16-31-33-22-36-38(37(25-9-4-3-5-10-25)39(33)41(49-47-2)34(31)20-28)32-17-15-29(21-35(32)40(36)48-23-46)27-12-7-13-30(19-27)42(43,44)45/h3-22H,1H3/b48-40+,49-41+
• InChIKey: LOAFSELQKUXWBD-ZZMHJOBSSA-N
• XLogP: 10.62
• TPSA: 52.87 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	10.62
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 [(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide?

The IUPAC name of [(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide (CID 58509760) is [(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide.

What is the SMILES notation for [(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide?

The canonical SMILES for [(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3cccc(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cccc(C(F)(F)F)c5)ccc4c3c(-c3ccccc3)c12.

What is the InChIKey of [(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide?

The InChIKey is LOAFSELQKUXWBD-ZZMHJOBSSA-N. The full InChI is InChI=1S/C42H23F3N4/c1-24-8-6-11-26(18-24)28-14-16-31-33-22-36-38(37(25-9-4-3-5-10-25)39(33)41(49-47-2)34(31)20-28)32-17-15-29(21-35(32)40(36)48-23-46)27-12-7-13-30(19-27)42(43,44)45/h3-22H,1H3/b48-40+,49-41+.

What are the key properties of [(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide?

[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide has a molecular weight of 640.67 g/mol, XLogP of 10.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide is sourced from PubChem (CID 58509760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).