4-tert-butyl-2-[9-(3-imidazol-1-ylphenyl)fluoren-9-yl]-6-phenoxypyridine

C37H31N3O — CID 155113838

IUPAC4-tert-butyl-2-[9-(3-imidazol-1-ylphenyl)fluoren-9-yl]-6-phenoxypyridine
SMILESCC(C)(C)c1cc(Oc2ccccc2)nc(C2(c3cccc(-n4ccnc4)c3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C37H31N3O/c1-36(2,3)27-23-34(39-35(24-27)41-29-14-5-4-6-15-29)37(26-12-11-13-28(22-26)40-21-20-38-25-40)32-18-9-7-16-30(32)31-17-8-10-19-33(31)37/h4-25H,1-3H3
InChIKeyRBXSDMNJAIKEBL-UHFFFAOYSA-N
MW533.68 g/mol
LogP8.72
Rot. Bonds5

About 4-tert-butyl-2-[9-(3-imidazol-1-ylphenyl)fluoren-9-yl]-6-phenoxypyridine

4-tert-butyl-2-[9-(3-imidazol-1-ylphenyl)fluoren-9-yl]-6-phenoxypyridine (PubChem CID 155113838) has the molecular formula C37H31N3O and a molecular weight of 533.68 g/mol. Its IUPAC name is 4-tert-butyl-2-[9-(3-imidazol-1-ylphenyl)fluoren-9-yl]-6-phenoxypyridine.

Molecular Properties

Compound Name4-tert-butyl-2-[9-(3-imidazol-1-ylphenyl)fluoren-9-yl]-6-phenoxypyridine
PubChem CID155113838
Molecular FormulaC37H31N3O
Molecular Weight533.68 g/mol
Exact Mass533.25
IUPAC Name4-tert-butyl-2-[9-(3-imidazol-1-ylphenyl)fluoren-9-yl]-6-phenoxypyridine
SMILESCC(C)(C)c1cc(Oc2ccccc2)nc(C2(c3cccc(-n4ccnc4)c3)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C37H31N3O/c1-36(2,3)27-23-34(39-35(24-27)41-29-14-5-4-6-15-29)37(26-12-11-13-28(22-26)40-21-20-38-25-40)32-18-9-7-16-30(32)31-17-8-10-19-33(31)37/h4-25H,1-3H3
InChIKeyRBXSDMNJAIKEBL-UHFFFAOYSA-N
XLogP8.72
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[9-(3-imidazol-1-ylphenyl)fluoren-9-yl]-6-phenoxypyridine?
The IUPAC name of 4-tert-butyl-2-[9-(3-imidazol-1-ylphenyl)fluoren-9-yl]-6-phenoxypyridine (CID 155113838) is 4-tert-butyl-2-[9-(3-imidazol-1-ylphenyl)fluoren-9-yl]-6-phenoxypyridine.
What is the SMILES notation for 4-tert-butyl-2-[9-(3-imidazol-1-ylphenyl)fluoren-9-yl]-6-phenoxypyridine?
The canonical SMILES for 4-tert-butyl-2-[9-(3-imidazol-1-ylphenyl)fluoren-9-yl]-6-phenoxypyridine is CC(C)(C)c1cc(Oc2ccccc2)nc(C2(c3cccc(-n4ccnc4)c3)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 4-tert-butyl-2-[9-(3-imidazol-1-ylphenyl)fluoren-9-yl]-6-phenoxypyridine?
The InChIKey is RBXSDMNJAIKEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N3O/c1-36(2,3)27-23-34(39-35(24-27)41-29-14-5-4-6-15-29)37(26-12-11-13-28(22-26)40-21-20-38-25-40)32-18-9-7-16-30(32)31-17-8-10-19-33(31)37/h4-25H,1-3H3.
What are the key properties of 4-tert-butyl-2-[9-(3-imidazol-1-ylphenyl)fluoren-9-yl]-6-phenoxypyridine?
4-tert-butyl-2-[9-(3-imidazol-1-ylphenyl)fluoren-9-yl]-6-phenoxypyridine has a molecular weight of 533.68 g/mol, XLogP of 8.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[9-(3-imidazol-1-ylphenyl)fluoren-9-yl]-6-phenoxypyridine is sourced from PubChem (CID 155113838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).