7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide

C44H30F2N6 — CID 135247116

About 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide

7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide (PubChem CID 135247116) has the molecular formula C44H30F2N6 and a molecular weight of 680.76 g/mol. Its IUPAC name is 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide.

Molecular Properties

• Compound Name: 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide
• PubChem CID: 135247116
• Molecular Formula: C44H30F2N6
• Molecular Weight: 680.76 g/mol
• Exact Mass: 680.25
• IUPAC Name: 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide
• SMILES: C=C(/N=C(/N=C(\N)c1ccc2c(c1)C(F)(F)c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc1-2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H30F2N6/c1-28(29-14-6-2-7-15-29)48-40(30-16-8-3-9-17-30)49-39(47)33-22-24-35-36-25-23-34(27-38(36)44(45,46)37(35)26-33)43-51-41(31-18-10-4-11-19-31)50-42(52-43)32-20-12-5-13-21-32/h2-27H,1H2,(H2,47,48,49)
• InChIKey: FCZMCNKYGIQKRS-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 89.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.76
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide?

The IUPAC name of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide (CID 135247116) is 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide.

What is the SMILES notation for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide?

The canonical SMILES for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide is C=C(/N=C(/N=C(\N)c1ccc2c(c1)C(F)(F)c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc1-2)c1ccccc1)c1ccccc1.

What is the InChIKey of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide?

The InChIKey is FCZMCNKYGIQKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30F2N6/c1-28(29-14-6-2-7-15-29)48-40(30-16-8-3-9-17-30)49-39(47)33-22-24-35-36-25-23-34(27-38(36)44(45,46)37(35)26-33)43-51-41(31-18-10-4-11-19-31)50-42(52-43)32-20-12-5-13-21-32/h2-27H,1H2,(H2,47,48,49).

What are the key properties of 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide?

7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide has a molecular weight of 680.76 g/mol, XLogP of 9.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide is sourced from PubChem (CID 135247116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).