2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole

C28H26F4N6 — CID 118220423

About 2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole

2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole (PubChem CID 118220423) has the molecular formula C28H26F4N6 and a molecular weight of 522.55 g/mol. Its IUPAC name is 2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole.

Molecular Properties

• Compound Name: 2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole
• PubChem CID: 118220423
• Molecular Formula: C28H26F4N6
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.22
• IUPAC Name: 2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole
• SMILES: FC1(F)c2cc(-c3cnc([C@@H]4CCCN4)[nH]3)ccc2-c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2C1(F)F
• InChI: InChI=1S/C28H26F4N6/c29-27(30)19-11-15(23-13-35-25(37-23)21-3-1-9-33-21)5-7-17(19)18-8-6-16(12-20(18)28(27,31)32)24-14-36-26(38-24)22-4-2-10-34-22/h5-8,11-14,21-22,33-34H,1-4,9-10H2,(H,35,37)(H,36,38)/t21-,22-/m0/s1
• InChIKey: QLRNTQBGZXXBAO-VXKWHMMOSA-N
• XLogP: 6.18
• TPSA: 81.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole?

The IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole (CID 118220423) is 2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole.

What is the SMILES notation for 2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole?

The canonical SMILES for 2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole is FC1(F)c2cc(-c3cnc([C@@H]4CCCN4)[nH]3)ccc2-c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2C1(F)F.

What is the InChIKey of 2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole?

The InChIKey is QLRNTQBGZXXBAO-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H26F4N6/c29-27(30)19-11-15(23-13-35-25(37-23)21-3-1-9-33-21)5-7-17(19)18-8-6-16(12-20(18)28(27,31)32)24-14-36-26(38-24)22-4-2-10-34-22/h5-8,11-14,21-22,33-34H,1-4,9-10H2,(H,35,37)(H,36,38)/t21-,22-/m0/s1.

What are the key properties of 2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole?

2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole has a molecular weight of 522.55 g/mol, XLogP of 6.18, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole is sourced from PubChem (CID 118220423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).