2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine

C42H41N3O — CID 140715658

About 2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine

2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine (PubChem CID 140715658) has the molecular formula C42H41N3O and a molecular weight of 603.81 g/mol. Its IUPAC name is 2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine.

Molecular Properties

• Compound Name: 2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
• PubChem CID: 140715658
• Molecular Formula: C42H41N3O
• Molecular Weight: 603.81 g/mol
• Exact Mass: 603.32
• IUPAC Name: 2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
• SMILES: Cn1ccnc1-c1cccc(Oc2cccc(C3(c4ccccn4)c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)ccc43)c2)c1
• InChI: InChI=1S/C42H41N3O/c1-40(2,3)29-17-19-36-34(26-29)35-27-30(41(4,5)6)18-20-37(35)42(36,38-16-8-9-21-43-38)31-13-11-15-33(25-31)46-32-14-10-12-28(24-32)39-44-22-23-45(39)7/h8-27H,1-7H3
• InChIKey: KAARYIRDWBQIIP-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.81
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine?

The IUPAC name of 2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine (CID 140715658) is 2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine.

What is the SMILES notation for 2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine?

The canonical SMILES for 2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine is Cn1ccnc1-c1cccc(Oc2cccc(C3(c4ccccn4)c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)ccc43)c2)c1.

What is the InChIKey of 2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine?

The InChIKey is KAARYIRDWBQIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N3O/c1-40(2,3)29-17-19-36-34(26-29)35-27-30(41(4,5)6)18-20-37(35)42(36,38-16-8-9-21-43-38)31-13-11-15-33(25-31)46-32-14-10-12-28(24-32)39-44-22-23-45(39)7/h8-27H,1-7H3.

What are the key properties of 2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine?

2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine has a molecular weight of 603.81 g/mol, XLogP of 10.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine is sourced from PubChem (CID 140715658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).