[(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide

C34H16F2N4 — CID 123848919

About [(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide

[(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide (PubChem CID 123848919) has the molecular formula C34H16F2N4 and a molecular weight of 518.53 g/mol. Its IUPAC name is [(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide.

Molecular Properties

• Compound Name: [(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide
• PubChem CID: 123848919
• Molecular Formula: C34H16F2N4
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.13
• IUPAC Name: [(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide
• SMILES: [C-]#[N+]/N=c1/c2cc(F)ccc2c2c(-c3ccccc3)c3/c(=N/C#N)c4cc(F)ccc4c3c(-c3ccccc3)c12
• InChI: InChI=1S/C34H16F2N4/c1-38-40-34-26-17-22(36)13-15-24(26)30-27(19-8-4-2-5-9-19)31-29(28(32(30)34)20-10-6-3-7-11-20)23-14-12-21(35)16-25(23)33(31)39-18-37/h2-17H/b39-33+,40-34-
• InChIKey: URTSYFAKMRIVSR-UHDXTRFPSA-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 [(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide?

The IUPAC name of [(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide (CID 123848919) is [(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide.

What is the SMILES notation for [(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide?

The canonical SMILES for [(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide is [C-]#[N+]/N=c1/c2cc(F)ccc2c2c(-c3ccccc3)c3/c(=N/C#N)c4cc(F)ccc4c3c(-c3ccccc3)c12.

What is the InChIKey of [(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide?

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

What are the key properties of [(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide?

[(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-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 [(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide is sourced from PubChem (CID 123848919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).