4-tert-butyl-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-6-(9-phenylfluoren-9-yl)pyridine

C38H34N3O+ — CID 155614496

IUPAC4-tert-butyl-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-6-(9-phenylfluoren-9-yl)pyridine
SMILESC[n+]1ccn(-c2cccc(Oc3cc(C(C)(C)C)cc(C4(c5ccccc5)c5ccccc5-c5ccccc54)n3)c2)c1
InChIInChI=1S/C38H34N3O/c1-37(2,3)28-23-35(39-36(24-28)42-30-16-12-15-29(25-30)41-22-21-40(4)26-41)38(27-13-6-5-7-14-27)33-19-10-8-17-31(33)32-18-9-11-20-34(32)38/h5-26H,1-4H3/q+1
InChIKeyWZUGXBNFOUJFBG-UHFFFAOYSA-N
MW548.71 g/mol
LogP8.15
Rot. Bonds5

About 4-tert-butyl-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-6-(9-phenylfluoren-9-yl)pyridine

4-tert-butyl-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-6-(9-phenylfluoren-9-yl)pyridine (PubChem CID 155614496) has the molecular formula C38H34N3O+ and a molecular weight of 548.71 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-6-(9-phenylfluoren-9-yl)pyridine.

Molecular Properties

Compound Name4-tert-butyl-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-6-(9-phenylfluoren-9-yl)pyridine
PubChem CID155614496
Molecular FormulaC38H34N3O+
Molecular Weight548.71 g/mol
Exact Mass548.27
IUPAC Name4-tert-butyl-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-6-(9-phenylfluoren-9-yl)pyridine
SMILESC[n+]1ccn(-c2cccc(Oc3cc(C(C)(C)C)cc(C4(c5ccccc5)c5ccccc5-c5ccccc54)n3)c2)c1
InChIInChI=1S/C38H34N3O/c1-37(2,3)28-23-35(39-36(24-28)42-30-16-12-15-29(25-30)41-22-21-40(4)26-41)38(27-13-6-5-7-14-27)33-19-10-8-17-31(33)32-18-9-11-20-34(32)38/h5-26H,1-4H3/q+1
InChIKeyWZUGXBNFOUJFBG-UHFFFAOYSA-N
XLogP8.15
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-6-(9-phenylfluoren-9-yl)pyridine?
The IUPAC name of 4-tert-butyl-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-6-(9-phenylfluoren-9-yl)pyridine (CID 155614496) is 4-tert-butyl-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-6-(9-phenylfluoren-9-yl)pyridine.
What is the SMILES notation for 4-tert-butyl-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-6-(9-phenylfluoren-9-yl)pyridine?
The canonical SMILES for 4-tert-butyl-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-6-(9-phenylfluoren-9-yl)pyridine is C[n+]1ccn(-c2cccc(Oc3cc(C(C)(C)C)cc(C4(c5ccccc5)c5ccccc5-c5ccccc54)n3)c2)c1.
What is the InChIKey of 4-tert-butyl-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-6-(9-phenylfluoren-9-yl)pyridine?
The InChIKey is WZUGXBNFOUJFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N3O/c1-37(2,3)28-23-35(39-36(24-28)42-30-16-12-15-29(25-30)41-22-21-40(4)26-41)38(27-13-6-5-7-14-27)33-19-10-8-17-31(33)32-18-9-11-20-34(32)38/h5-26H,1-4H3/q+1.
What are the key properties of 4-tert-butyl-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-6-(9-phenylfluoren-9-yl)pyridine?
4-tert-butyl-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-6-(9-phenylfluoren-9-yl)pyridine has a molecular weight of 548.71 g/mol, XLogP of 8.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-6-(9-phenylfluoren-9-yl)pyridine is sourced from PubChem (CID 155614496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).