[[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

C51H46F4N4O3 — CID 123441805

IUPAC[[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c3ccccc3c21
InChIInChI=1S/C51H46F4N4O3/c1-4-6-17-33(5-2)30-59-43-27-26-36(45(58-62-32(3)60)39-24-15-16-25-44(39)61-31-51(54,55)50(52)53)28-40(43)41-29-42(37-22-13-14-23-38(37)48(41)59)49-56-46(34-18-9-7-10-19-34)47(57-49)35-20-11-8-12-21-35/h7-16,18-29,33,50H,4-6,17,30-31H2,1-3H3,(H,56,57)
InChIKeyIYERVIHFXSHGDH-UHFFFAOYSA-N
MW838.95 g/mol
LogP13.48
Rot. Bonds16

About [[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

[[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 123441805) has the molecular formula C51H46F4N4O3 and a molecular weight of 838.95 g/mol. Its IUPAC name is [[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID123441805
Molecular FormulaC51H46F4N4O3
Molecular Weight838.95 g/mol
Exact Mass838.35
IUPAC Name[[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c3ccccc3c21
InChIInChI=1S/C51H46F4N4O3/c1-4-6-17-33(5-2)30-59-43-27-26-36(45(58-62-32(3)60)39-24-15-16-25-44(39)61-31-51(54,55)50(52)53)28-40(43)41-29-42(37-22-13-14-23-38(37)48(41)59)49-56-46(34-18-9-7-10-19-34)47(57-49)35-20-11-8-12-21-35/h7-16,18-29,33,50H,4-6,17,30-31H2,1-3H3,(H,56,57)
InChIKeyIYERVIHFXSHGDH-UHFFFAOYSA-N
XLogP13.48
TPSA81.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.95
LogP ≤ 513.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(1E,3E)-4-[1-[3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]propyl]-2,6-dimethylpyridin-1-ium-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline;2,2,2-trifluoroacetate
CID 156014316
2-[2-[4-[2-(9-Ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]phenoxy]ethoxy]ethyl acetate
CID 168288417
7-[(E)-2-[1-[3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]propyl]-2,6-dimethylpyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2,2,2-trifluoroacetate
CID 156009714
3-[4-[2-(9-Ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]phenoxy]propyl acetate
CID 168277090
3-(7-Cyclohexyl-1-methylbenzo[e]benzimidazol-2-yl)-7-(dibenzylamino)-4-(trifluoromethyl)chromen-2-one
CID 58927020
2-[3-[4-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-[3-[(dimethylamino)methyl]phenyl]-1H-benzimidazol-2-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 67486220
[2-[4-[[6-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 70053054
[(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 87281150
[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone
CID 88586992
[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone
CID 89700768
(NZ)-N-[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]hydroxylamine
CID 89700951
N-[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]hydroxylamine
CID 89700952

Frequently Asked Questions

What is the IUPAC name of [[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 123441805) is [[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(C(=NOC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c3ccccc3c21.
What is the InChIKey of [[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is IYERVIHFXSHGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46F4N4O3/c1-4-6-17-33(5-2)30-59-43-27-26-36(45(58-62-32(3)60)39-24-15-16-25-44(39)61-31-51(54,55)50(52)53)28-40(43)41-29-42(37-22-13-14-23-38(37)48(41)59)49-56-46(34-18-9-7-10-19-34)47(57-49)35-20-11-8-12-21-35/h7-16,18-29,33,50H,4-6,17,30-31H2,1-3H3,(H,56,57).
What are the key properties of [[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 838.95 g/mol, XLogP of 13.48, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 123441805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).