2-[3-tert-butyl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C56H56FN4O+ — CID 172533775

IUPAC2-[3-tert-butyl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)c1cc(-c2ccc(F)cc2)cc(C(C)C)c1-[n+]1cn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c2ccccc21
InChIInChI=1S/C56H56FN4O/c1-35(2)47-27-38(37-19-21-41(57)22-20-37)28-48(36(3)4)54(47)60-34-59(50-17-13-14-18-51(50)60)42-29-40(56(8,9)10)30-44(32-42)62-43-23-24-46-45-15-11-12-16-49(45)61(52(46)33-43)53-31-39(25-26-58-53)55(5,6)7/h11-36H,1-10H3/q+1
InChIKeyAGPKGDMAACKALQ-UHFFFAOYSA-N
MW820.09 g/mol
LogP14.84
Rot. Bonds8

About 2-[3-tert-butyl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 172533775) has the molecular formula C56H56FN4O+ and a molecular weight of 820.09 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID172533775
Molecular FormulaC56H56FN4O+
Molecular Weight820.09 g/mol
Exact Mass819.44
IUPAC Name2-[3-tert-butyl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)c1cc(-c2ccc(F)cc2)cc(C(C)C)c1-[n+]1cn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c2ccccc21
InChIInChI=1S/C56H56FN4O/c1-35(2)47-27-38(37-19-21-41(57)22-20-37)28-48(36(3)4)54(47)60-34-59(50-17-13-14-18-51(50)60)42-29-40(56(8,9)10)30-44(32-42)62-43-23-24-46-45-15-11-12-16-49(45)61(52(46)33-43)53-31-39(25-26-58-53)55(5,6)7/h11-36H,1-10H3/q+1
InChIKeyAGPKGDMAACKALQ-UHFFFAOYSA-N
XLogP14.84
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.09
LogP ≤ 514.84
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

N-(3-tert-butylphenyl)-1-methyl-5-[[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
CID 16064748
1-(4-Fluorophenyl)-2-(imidazol-1-ylmethyl)-6-methoxyindole
CID 71568445
6-(3-Ethoxyphenyl)-3-(1-methylindol-5-yl)imidazo[1,2-a]pyrazine
CID 155548166
6-(2-Fluoro-3-methoxyphenyl)-3-(1-methylindol-5-yl)imidazo[1,2-a]pyrazine
CID 155552901
2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline
CID 90440786
2-Cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole
CID 90450816
8-(3-Cyclohexylbenzimidazol-5-yl)-6-(4-methoxyphenyl)imidazo[1,2-a]pyrazine
CID 155810732
6-[6-[(1-Methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]-1-(4-phenylphenyl)benzimidazole
CID 172210616
US20240025892, Example 18
CID 168071190
US20240025892, Example 1
CID 168071202
US20240025892, Example 17
CID 168071221
13,34-Dioxa-1,11,36,46-tetraza-53,61-diazoniatetradecacyclo[59.6.1.146,53.155,59.03,12.05,10.014,23.017,22.024,33.025,30.035,44.037,42.047,52.062,67]heptaconta-3,5,7,9,11,14(23),15,17,19,21,24(33),25,27,29,31,35,37,39,41,43,47,49,51,53(70),55,57,59(69),61(68),62,64,66-hentriacontaene dibromide
CID 44583255

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-tert-butyl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 172533775) is 2-[3-tert-butyl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-tert-butyl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-tert-butyl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)c1cc(-c2ccc(F)cc2)cc(C(C)C)c1-[n+]1cn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c2ccccc21.
What is the InChIKey of 2-[3-tert-butyl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is AGPKGDMAACKALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56FN4O/c1-35(2)47-27-38(37-19-21-41(57)22-20-37)28-48(36(3)4)54(47)60-34-59(50-17-13-14-18-51(50)60)42-29-40(56(8,9)10)30-44(32-42)62-43-23-24-46-45-15-11-12-16-49(45)61(52(46)33-43)53-31-39(25-26-58-53)55(5,6)7/h11-36H,1-10H3/q+1.
What are the key properties of 2-[3-tert-butyl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
2-[3-tert-butyl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 820.09 g/mol, XLogP of 14.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172533775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).