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

C37H32N3O+ — CID 155614502

IUPAC4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine
SMILESCC(C)(C)c1cc(Oc2ccccc2)nc(C2(c3cccc(-[n+]4cc[nH]c4)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/p+1
InChIKeyRBXSDMNJAIKEBL-UHFFFAOYSA-O
MW534.68 g/mol
LogP8.14
Rot. Bonds5

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

4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine (PubChem CID 155614502) has the molecular formula C37H32N3O+ and a molecular weight of 534.68 g/mol. Its IUPAC name is 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine.

Molecular Properties

Compound Name4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine
PubChem CID155614502
Molecular FormulaC37H32N3O+
Molecular Weight534.68 g/mol
Exact Mass534.25
IUPAC Name4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine
SMILESCC(C)(C)c1cc(Oc2ccccc2)nc(C2(c3cccc(-[n+]4cc[nH]c4)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/p+1
InChIKeyRBXSDMNJAIKEBL-UHFFFAOYSA-O
XLogP8.14
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine?
The IUPAC name of 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine (CID 155614502) is 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine.
What is the SMILES notation for 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine?
The canonical SMILES for 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine is CC(C)(C)c1cc(Oc2ccccc2)nc(C2(c3cccc(-[n+]4cc[nH]c4)c3)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine?
The InChIKey is RBXSDMNJAIKEBL-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine?
4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine has a molecular weight of 534.68 g/mol, XLogP of 8.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[9-[3-(1H-imidazol-3-ium-3-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine is sourced from PubChem (CID 155614502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).