2-[9-[3-[1-(3-methylimidazol-3-ium-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine

C32H25N4O+ — CID 149263725

IUPAC2-[9-[3-[1-(3-methylimidazol-3-ium-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine
SMILESC[n+]1ccn(-n2ccc(Oc3cccc(C4(c5ccccn5)c5ccccc5-c5ccccc54)c3)c2)c1
InChIInChI=1S/C32H25N4O/c1-34-19-20-36(23-34)35-18-16-26(22-35)37-25-10-8-9-24(21-25)32(31-15-6-7-17-33-31)29-13-4-2-11-27(29)28-12-3-5-14-30(28)32/h2-23H,1H3/q+1
InChIKeyXPSVIKPMGOMSQV-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.98
Rot. Bonds5

About 2-[9-[3-[1-(3-methylimidazol-3-ium-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine

2-[9-[3-[1-(3-methylimidazol-3-ium-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine (PubChem CID 149263725) has the molecular formula C32H25N4O+ and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-[9-[3-[1-(3-methylimidazol-3-ium-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine.

Molecular Properties

Compound Name2-[9-[3-[1-(3-methylimidazol-3-ium-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine
PubChem CID149263725
Molecular FormulaC32H25N4O+
Molecular Weight481.58 g/mol
Exact Mass481.20
IUPAC Name2-[9-[3-[1-(3-methylimidazol-3-ium-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine
SMILESC[n+]1ccn(-n2ccc(Oc3cccc(C4(c5ccccn5)c5ccccc5-c5ccccc54)c3)c2)c1
InChIInChI=1S/C32H25N4O/c1-34-19-20-36(23-34)35-18-16-26(22-35)37-25-10-8-9-24(21-25)32(31-15-6-7-17-33-31)29-13-4-2-11-27(29)28-12-3-5-14-30(28)32/h2-23H,1H3/q+1
InChIKeyXPSVIKPMGOMSQV-UHFFFAOYSA-N
XLogP5.98
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Imidazo[1,2-a]pyrazin-8-yloxy-2-methylphenyl)-6-methylimidazo[1,2-a]pyrazine
CID 146025714
4-[4-(3,5-Dimethylpyridazin-4-yl)-3-methylphenoxy]pyrrolo[2,1-f][1,2,4]triazine (9)
CID 118484334
3-Methyl-4-(2-methyl-4-pyrrolo[1,2-a]pyrazin-1-yloxyphenyl)imidazo[2,1-c][1,2,4]triazine
CID 118488352
2-Methyl-3-(2-methyl-4-pyrrolo[2,1-f][1,2,4]triazin-4-yloxyphenyl)imidazo[1,2-a]pyrimidine
CID 118488437
3-(Imidazol-1-ylmethyl)-2,6-dimethyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine
CID 18946450
2-[[3-(2-Imidazol-1-ylethoxy)phenyl]methyl]-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 59589555
2-[1-(2-Phenylphenyl)-1-[3-[1-(1,2,4-triazol-1-yl)pyrrol-3-yl]oxyphenyl]prop-2-enyl]pyridine
CID 139363730
2-[9-[3-[1-[1-(2,6-Dimethylphenyl)triazol-4-yl]pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine
CID 139363748
N,N-diphenyl-2-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]pyridin-4-amine
CID 146744290
3-[3-[3-(9-Pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline
CID 146795232
1-[3-[3-(9-Pyridin-2-ylfluoren-9-yl)phenoxy]pyrrol-1-yl]isoquinoline
CID 147819525
2-[9-[3-[1-(1,2,4-Triazol-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine
CID 147958353

Frequently Asked Questions

What is the IUPAC name of 2-[9-[3-[1-(3-methylimidazol-3-ium-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine?
The IUPAC name of 2-[9-[3-[1-(3-methylimidazol-3-ium-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine (CID 149263725) is 2-[9-[3-[1-(3-methylimidazol-3-ium-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine.
What is the SMILES notation for 2-[9-[3-[1-(3-methylimidazol-3-ium-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine?
The canonical SMILES for 2-[9-[3-[1-(3-methylimidazol-3-ium-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine is C[n+]1ccn(-n2ccc(Oc3cccc(C4(c5ccccn5)c5ccccc5-c5ccccc54)c3)c2)c1.
What is the InChIKey of 2-[9-[3-[1-(3-methylimidazol-3-ium-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine?
The InChIKey is XPSVIKPMGOMSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N4O/c1-34-19-20-36(23-34)35-18-16-26(22-35)37-25-10-8-9-24(21-25)32(31-15-6-7-17-33-31)29-13-4-2-11-27(29)28-12-3-5-14-30(28)32/h2-23H,1H3/q+1.
What are the key properties of 2-[9-[3-[1-(3-methylimidazol-3-ium-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine?
2-[9-[3-[1-(3-methylimidazol-3-ium-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine has a molecular weight of 481.58 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[3-[1-(3-methylimidazol-3-ium-1-yl)pyrrol-3-yl]oxyphenyl]fluoren-9-yl]pyridine is sourced from PubChem (CID 149263725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).