[2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide

C34H16F2N4 — CID 91155803

About [2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide

[2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 91155803) has the molecular formula C34H16F2N4 and a molecular weight of 518.53 g/mol. Its IUPAC name is [2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

• Compound Name: [2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
• PubChem CID: 91155803
• Molecular Formula: C34H16F2N4
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.13
• IUPAC Name: [2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
• SMILES: [C-]#[N+]N=c1c2cc(-c3ccc(F)cc3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(F)cc5)ccc4c3cc12
• InChI: InChI=1S/C34H16F2N4/c1-38-40-34-30-15-22(20-4-10-24(36)11-5-20)7-13-26(30)28-16-31-27(17-32(28)34)25-12-6-21(14-29(25)33(31)39-18-37)19-2-8-23(35)9-3-19/h2-17H/b39-33+,40-34?
• InChIKey: DQNYPWMIWGZSGS-MMCITWQHSA-N
• XLogP: 7.90
• TPSA: 52.87 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	7.90
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 [2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?

The IUPAC name of [2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 91155803) is [2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide.

What is the SMILES notation for [2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?

The canonical SMILES for [2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]N=c1c2cc(-c3ccc(F)cc3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(F)cc5)ccc4c3cc12.

What is the InChIKey of [2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?

The InChIKey is DQNYPWMIWGZSGS-MMCITWQHSA-N. The full InChI is InChI=1S/C34H16F2N4/c1-38-40-34-30-15-22(20-4-10-24(36)11-5-20)7-13-26(30)28-16-31-27(17-32(28)34)25-12-6-21(14-29(25)33(31)39-18-37)19-2-8-23(35)9-3-19/h2-17H/b39-33+,40-34?.

What are the key properties of [2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?

[2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 518.53 g/mol, XLogP of 7.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 91155803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).