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

C36H16N6 — CID 123516819

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

[(6Z)-2-(4-cyanophenyl)-6-isocyanoimino-8-(4-isocyanophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 123516819) has the molecular formula C36H16N6 and a molecular weight of 532.57 g/mol. Its IUPAC name is [(6Z)-2-(4-cyanophenyl)-6-isocyanoimino-8-(4-isocyanophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

• Compound Name: [(6Z)-2-(4-cyanophenyl)-6-isocyanoimino-8-(4-isocyanophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
• PubChem CID: 123516819
• Molecular Formula: C36H16N6
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.14
• IUPAC Name: [(6Z)-2-(4-cyanophenyl)-6-isocyanoimino-8-(4-isocyanophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
• SMILES: [C-]#[N+]/N=c1/c2cc(-c3ccc([N+]#[C-])cc3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(C#N)cc5)ccc4c3cc12
• InChI: InChI=1S/C36H16N6/c1-39-26-11-7-23(8-12-26)25-10-14-28-30-17-33-29(18-34(30)36(42-40-2)32(28)16-25)27-13-9-24(15-31(27)35(33)41-20-38)22-5-3-21(19-37)4-6-22/h3-18H/b41-35+,42-36-
• InChIKey: CCAQUJHWUWUHJJ-PZDGROLOSA-N
• XLogP: 8.05
• TPSA: 81.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-2-(4-cyanophenyl)-6-isocyanoimino-8-(4-isocyanophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide?

The IUPAC name of [(6Z)-2-(4-cyanophenyl)-6-isocyanoimino-8-(4-isocyanophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 123516819) is [(6Z)-2-(4-cyanophenyl)-6-isocyanoimino-8-(4-isocyanophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide.

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

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

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

The InChIKey is CCAQUJHWUWUHJJ-PZDGROLOSA-N. The full InChI is InChI=1S/C36H16N6/c1-39-26-11-7-23(8-12-26)25-10-14-28-30-17-33-29(18-34(30)36(42-40-2)32(28)16-25)27-13-9-24(15-31(27)35(33)41-20-38)22-5-3-21(19-37)4-6-22/h3-18H/b41-35+,42-36-.

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

[(6Z)-2-(4-cyanophenyl)-6-isocyanoimino-8-(4-isocyanophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 532.57 g/mol, XLogP of 8.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z)-2-(4-cyanophenyl)-6-isocyanoimino-8-(4-isocyanophenyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 123516819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).