(2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-10-methyl-4-(pentafluoro-λ6-sulfanyl)-6,12-dihydroindeno[1,2-b]fluoren-11-ylidene]-2-isocyanoacetonitrile

C27H13F5N4S — CID 159019150

About (2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-10-methyl-4-(pentafluoro-λ6-sulfanyl)-6,12-dihydroindeno[1,2-b]fluoren-11-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-10-methyl-4-(pentafluoro-λ6-sulfanyl)-6,12-dihydroindeno[1,2-b]fluoren-11-ylidene]-2-isocyanoacetonitrile (PubChem CID 159019150) has the molecular formula C27H13F5N4S and a molecular weight of 520.49 g/mol. Its IUPAC name is (2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-10-methyl-4-(pentafluoro-λ6-sulfanyl)-6,12-dihydroindeno[1,2-b]fluoren-11-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-10-methyl-4-(pentafluoro-λ6-sulfanyl)-6,12-dihydroindeno[1,2-b]fluoren-11-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 159019150
• Molecular Formula: C27H13F5N4S
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.08
• IUPAC Name: (2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-10-methyl-4-(pentafluoro-λ6-sulfanyl)-6,12-dihydroindeno[1,2-b]fluoren-11-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=c1/c2c(/c(=C(\C#N)[N+]#[C-])c3c1-c1c(C)cccc1C3)-c1c(cccc1S(F)(F)(F)(F)F)C2
• InChI: InChI=1S/C27H13F5N4S/c1-14-6-4-7-15-10-17-25(20(13-34)36-3)27-18(24(19(12-33)35-2)26(17)22(14)15)11-16-8-5-9-21(23(16)27)37(28,29,30,31)32/h4-9H,10-11H2,1H3/b24-19-,25-20+
• InChIKey: JTLVEIQOZMMYAG-BJSLBONGSA-N
• XLogP: 6.90
• TPSA: 56.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-10-methyl-4-(pentafluoro-λ6-sulfanyl)-6,12-dihydroindeno[1,2-b]fluoren-11-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-10-methyl-4-(pentafluoro-λ6-sulfanyl)-6,12-dihydroindeno[1,2-b]fluoren-11-ylidene]-2-isocyanoacetonitrile (CID 159019150) is (2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-10-methyl-4-(pentafluoro-λ6-sulfanyl)-6,12-dihydroindeno[1,2-b]fluoren-11-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-10-methyl-4-(pentafluoro-λ6-sulfanyl)-6,12-dihydroindeno[1,2-b]fluoren-11-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-10-methyl-4-(pentafluoro-λ6-sulfanyl)-6,12-dihydroindeno[1,2-b]fluoren-11-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1/c2c(/c(=C(\C#N)[N+]#[C-])c3c1-c1c(C)cccc1C3)-c1c(cccc1S(F)(F)(F)(F)F)C2.

What is the InChIKey of (2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-10-methyl-4-(pentafluoro-λ6-sulfanyl)-6,12-dihydroindeno[1,2-b]fluoren-11-ylidene]-2-isocyanoacetonitrile?

The InChIKey is JTLVEIQOZMMYAG-BJSLBONGSA-N. The full InChI is InChI=1S/C27H13F5N4S/c1-14-6-4-7-15-10-17-25(20(13-34)36-3)27-18(24(19(12-33)35-2)26(17)22(14)15)11-16-8-5-9-21(23(16)27)37(28,29,30,31)32/h4-9H,10-11H2,1H3/b24-19-,25-20+.

What are the key properties of (2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-10-methyl-4-(pentafluoro-λ6-sulfanyl)-6,12-dihydroindeno[1,2-b]fluoren-11-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-10-methyl-4-(pentafluoro-λ6-sulfanyl)-6,12-dihydroindeno[1,2-b]fluoren-11-ylidene]-2-isocyanoacetonitrile has a molecular weight of 520.49 g/mol, XLogP of 6.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-10-methyl-4-(pentafluoro-λ6-sulfanyl)-6,12-dihydroindeno[1,2-b]fluoren-11-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 159019150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).