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

C38H34N3O+ — CID 155113839

IUPAC4-tert-butyl-2-[9-[3-(3-methylimidazol-3-ium-1-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine
SMILESC[n+]1ccn(-c2cccc(C3(c4cc(C(C)(C)C)cc(Oc5ccccc5)n4)c4ccccc4-c4ccccc43)c2)c1
InChIInChI=1S/C38H34N3O/c1-37(2,3)28-24-35(39-36(25-28)42-30-15-6-5-7-16-30)38(27-13-12-14-29(23-27)41-22-21-40(4)26-41)33-19-10-8-17-31(33)32-18-9-11-20-34(32)38/h5-26H,1-4H3/q+1
InChIKeyYMKOKTASJBSIDI-UHFFFAOYSA-N
MW548.71 g/mol
LogP8.15
Rot. Bonds5

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

4-tert-butyl-2-[9-[3-(3-methylimidazol-3-ium-1-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine (PubChem CID 155113839) has the molecular formula C38H34N3O+ and a molecular weight of 548.71 g/mol. Its IUPAC name is 4-tert-butyl-2-[9-[3-(3-methylimidazol-3-ium-1-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine.

Molecular Properties

Compound Name4-tert-butyl-2-[9-[3-(3-methylimidazol-3-ium-1-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine
PubChem CID155113839
Molecular FormulaC38H34N3O+
Molecular Weight548.71 g/mol
Exact Mass548.27
IUPAC Name4-tert-butyl-2-[9-[3-(3-methylimidazol-3-ium-1-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine
SMILESC[n+]1ccn(-c2cccc(C3(c4cc(C(C)(C)C)cc(Oc5ccccc5)n4)c4ccccc4-c4ccccc43)c2)c1
InChIInChI=1S/C38H34N3O/c1-37(2,3)28-24-35(39-36(25-28)42-30-15-6-5-7-16-30)38(27-13-12-14-29(23-27)41-22-21-40(4)26-41)33-19-10-8-17-31(33)32-18-9-11-20-34(32)38/h5-26H,1-4H3/q+1
InChIKeyYMKOKTASJBSIDI-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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Related Compounds

4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
CID 140716395
spiro[2,15-diaza-5,12-diazoniahexacyclo[20.3.1.12,5.112,15.116,20.06,11]nonacosa-1(25),3,5(29),12(28),13,16,18,20(27),22(26),23-decaene-21,9'-fluorene]
CID 176869753
1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848392
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole
CID 154483088
9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole
CID 155614495
N-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine
CID 155784480
4-tert-butyl-2-(2,7-ditert-butyl-9-phenylfluoren-9-yl)-6-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxypyridine;platinum
CID 155614509
8-[4-tert-butyl-6-[9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 155614472
9,9-bis[3-[3-tert-butyl-5-(3-phenylphenyl)phenyl]phenyl]fluorene
CID 140873472
CID 155614515
CID 155614515
1-methyl-3-[4-[tris[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]phenyl]imidazol-1-ium
CID 102053425
2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
CID 140716419

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[9-[3-(3-methylimidazol-3-ium-1-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine?
The IUPAC name of 4-tert-butyl-2-[9-[3-(3-methylimidazol-3-ium-1-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine (CID 155113839) is 4-tert-butyl-2-[9-[3-(3-methylimidazol-3-ium-1-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine.
What is the SMILES notation for 4-tert-butyl-2-[9-[3-(3-methylimidazol-3-ium-1-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine?
The canonical SMILES for 4-tert-butyl-2-[9-[3-(3-methylimidazol-3-ium-1-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine is C[n+]1ccn(-c2cccc(C3(c4cc(C(C)(C)C)cc(Oc5ccccc5)n4)c4ccccc4-c4ccccc43)c2)c1.
What is the InChIKey of 4-tert-butyl-2-[9-[3-(3-methylimidazol-3-ium-1-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine?
The InChIKey is YMKOKTASJBSIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N3O/c1-37(2,3)28-24-35(39-36(25-28)42-30-15-6-5-7-16-30)38(27-13-12-14-29(23-27)41-22-21-40(4)26-41)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-[9-[3-(3-methylimidazol-3-ium-1-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine?
4-tert-butyl-2-[9-[3-(3-methylimidazol-3-ium-1-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine 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-[9-[3-(3-methylimidazol-3-ium-1-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine is sourced from PubChem (CID 155113839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).