[(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide

C34H14F4N4 — CID 123966900

About [(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide

[(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 123966900) has the molecular formula C34H14F4N4 and a molecular weight of 554.51 g/mol. Its IUPAC name is [(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

• Compound Name: [(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
• PubChem CID: 123966900
• Molecular Formula: C34H14F4N4
• Molecular Weight: 554.51 g/mol
• Exact Mass: 554.12
• IUPAC Name: [(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
• SMILES: [C-]#[N+]/N=c1/c2cc(-c3ccc(F)c(F)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(F)c(F)c5)ccc4c3cc12
• InChI: InChI=1S/C34H14F4N4/c1-40-42-34-26-11-18(20-5-9-30(36)32(38)13-20)3-7-22(26)24-14-27-23(15-28(24)34)21-6-2-17(10-25(21)33(27)41-16-39)19-4-8-29(35)31(37)12-19/h2-15H/b41-33+,42-34-
• InChIKey: GQUJMKHNNCINPT-ZCYRKRMFSA-N
• XLogP: 8.18
• TPSA: 52.87 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.51
LogP ≤ 5	8.18
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 [(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?

The IUPAC name of [(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 123966900) is [(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide.

What is the SMILES notation for [(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?

The canonical SMILES for [(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]/N=c1/c2cc(-c3ccc(F)c(F)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(F)c(F)c5)ccc4c3cc12.

What is the InChIKey of [(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?

The InChIKey is GQUJMKHNNCINPT-ZCYRKRMFSA-N. The full InChI is InChI=1S/C34H14F4N4/c1-40-42-34-26-11-18(20-5-9-30(36)32(38)13-20)3-7-22(26)24-14-27-23(15-28(24)34)21-6-2-17(10-25(21)33(27)41-16-39)19-4-8-29(35)31(37)12-19/h2-15H/b41-33+,42-34-.

What are the key properties of [(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?

[(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 554.51 g/mol, XLogP of 8.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z)-2,8-bis(3,4-difluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 123966900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).