5-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]benzo[c]acridine

C43H28F2N2 — CID 134169197

About 5-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]benzo[c]acridine

5-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]benzo[c]acridine (PubChem CID 134169197) has the molecular formula C43H28F2N2 and a molecular weight of 610.71 g/mol. Its IUPAC name is 5-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]benzo[c]acridine.

Molecular Properties

• Compound Name: 5-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]benzo[c]acridine
• PubChem CID: 134169197
• Molecular Formula: C43H28F2N2
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.22
• IUPAC Name: 5-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]benzo[c]acridine
• SMILES: CC1(C)c2cc(-c3cccc(-c4cc5cc6ccccc6nc5c5ccccc45)c3)ccc2-c2ccc(-c3ccc(F)nc3F)cc21
• InChI: InChI=1S/C43H28F2N2/c1-43(2)37-23-26(14-16-33(37)34-17-15-28(24-38(34)43)31-18-19-40(44)47-42(31)45)25-9-7-10-27(20-25)36-22-30-21-29-8-3-6-13-39(29)46-41(30)35-12-5-4-11-32(35)36/h3-24H,1-2H3
• InChIKey: YJGZVIUJYJVFLJ-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]benzo[c]acridine?

The IUPAC name of 5-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]benzo[c]acridine (CID 134169197) is 5-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]benzo[c]acridine.

What is the SMILES notation for 5-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]benzo[c]acridine?

The canonical SMILES for 5-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]benzo[c]acridine is CC1(C)c2cc(-c3cccc(-c4cc5cc6ccccc6nc5c5ccccc45)c3)ccc2-c2ccc(-c3ccc(F)nc3F)cc21.

What is the InChIKey of 5-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]benzo[c]acridine?

The InChIKey is YJGZVIUJYJVFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28F2N2/c1-43(2)37-23-26(14-16-33(37)34-17-15-28(24-38(34)43)31-18-19-40(44)47-42(31)45)25-9-7-10-27(20-25)36-22-30-21-29-8-3-6-13-39(29)46-41(30)35-12-5-4-11-32(35)36/h3-24H,1-2H3.

What are the key properties of 5-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]benzo[c]acridine?

5-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]benzo[c]acridine has a molecular weight of 610.71 g/mol, XLogP of 11.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]benzo[c]acridine is sourced from PubChem (CID 134169197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).