2-(3-ethynylphenyl)-5-[1-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,2,2,3,3,3-hexafluoropropyl]-1-(4-phenoxyphenyl)benzimidazole

C57H34F6N4O2 — CID 57224272

IUPAC2-(3-ethynylphenyl)-5-[1-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,2,2,3,3,3-hexafluoropropyl]-1-(4-phenoxyphenyl)benzimidazole
SMILESC#Cc1cccc(-c2nc3cc(C(F)(c4ccc5c(c4)nc(-c4cccc(C#C)c4)n5-c4ccc(Oc5ccccc5)cc4)C(F)(F)C(F)(F)F)ccc3n2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C57H34F6N4O2/c1-3-37-13-11-15-39(33-37)53-64-49-35-41(21-31-51(49)66(53)43-23-27-47(28-24-43)68-45-17-7-5-8-18-45)55(58,56(59,60)57(61,62)63)42-22-32-52-50(36-42)65-54(40-16-12-14-38(4-2)34-40)67(52)44-25-29-48(30-26-44)69-46-19-9-6-10-20-46/h1-2,5-36H
InChIKeyFSUKLBKGGZUINQ-UHFFFAOYSA-N
MW920.91 g/mol
LogP14.66
Rot. Bonds11

About 2-(3-ethynylphenyl)-5-[1-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,2,2,3,3,3-hexafluoropropyl]-1-(4-phenoxyphenyl)benzimidazole

2-(3-ethynylphenyl)-5-[1-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,2,2,3,3,3-hexafluoropropyl]-1-(4-phenoxyphenyl)benzimidazole (PubChem CID 57224272) has the molecular formula C57H34F6N4O2 and a molecular weight of 920.91 g/mol. Its IUPAC name is 2-(3-ethynylphenyl)-5-[1-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,2,2,3,3,3-hexafluoropropyl]-1-(4-phenoxyphenyl)benzimidazole.

Molecular Properties

Compound Name2-(3-ethynylphenyl)-5-[1-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,2,2,3,3,3-hexafluoropropyl]-1-(4-phenoxyphenyl)benzimidazole
PubChem CID57224272
Molecular FormulaC57H34F6N4O2
Molecular Weight920.91 g/mol
Exact Mass920.26
IUPAC Name2-(3-ethynylphenyl)-5-[1-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,2,2,3,3,3-hexafluoropropyl]-1-(4-phenoxyphenyl)benzimidazole
SMILESC#Cc1cccc(-c2nc3cc(C(F)(c4ccc5c(c4)nc(-c4cccc(C#C)c4)n5-c4ccc(Oc5ccccc5)cc4)C(F)(F)C(F)(F)F)ccc3n2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C57H34F6N4O2/c1-3-37-13-11-15-39(33-37)53-64-49-35-41(21-31-51(49)66(53)43-23-27-47(28-24-43)68-45-17-7-5-8-18-45)55(58,56(59,60)57(61,62)63)42-22-32-52-50(36-42)65-54(40-16-12-14-38(4-2)34-40)67(52)44-25-29-48(30-26-44)69-46-19-9-6-10-20-46/h1-2,5-36H
InChIKeyFSUKLBKGGZUINQ-UHFFFAOYSA-N
XLogP14.66
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.91
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 137628645
CID 137628645
2-[2-[4-[2-(9-Ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]phenoxy]ethoxy]ethanol
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3-[4,5-Bis(4-fluorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]-9-ethylcarbazole
CID 137656488
3-[4,5-Bis[4-(4-methylpiperazin-1-yl)phenyl]-1-(4-phenylmethoxyphenyl)imidazol-2-yl]-9-ethylcarbazole
CID 168273174
3-[4-[2-(9-Ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]phenoxy]propan-1-ol
CID 168273743
3-[4-[2-(9-Ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]phenoxy]propyl acetate
CID 168277090
1-(4-Methoxyphenyl)-6-methyl-2-(trifluoromethyl)benzimidazole
CID 9995303
1-(4-Methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1H-phenanthro[9,10-d]imidazole
CID 101875831
2-(4-Fluorophenyl)-1-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole
CID 139244552
1-(4-Methoxyphenyl)-2,5-bis(trifluoromethyl)benzimidazole
CID 164670442
1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole
CID 166447033
2-(3-Ethynylphenyl)-5-[2-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-(4-phenoxyphenyl)benzimidazole
CID 23322969

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylphenyl)-5-[1-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,2,2,3,3,3-hexafluoropropyl]-1-(4-phenoxyphenyl)benzimidazole?
The IUPAC name of 2-(3-ethynylphenyl)-5-[1-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,2,2,3,3,3-hexafluoropropyl]-1-(4-phenoxyphenyl)benzimidazole (CID 57224272) is 2-(3-ethynylphenyl)-5-[1-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,2,2,3,3,3-hexafluoropropyl]-1-(4-phenoxyphenyl)benzimidazole.
What is the SMILES notation for 2-(3-ethynylphenyl)-5-[1-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,2,2,3,3,3-hexafluoropropyl]-1-(4-phenoxyphenyl)benzimidazole?
The canonical SMILES for 2-(3-ethynylphenyl)-5-[1-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,2,2,3,3,3-hexafluoropropyl]-1-(4-phenoxyphenyl)benzimidazole is C#Cc1cccc(-c2nc3cc(C(F)(c4ccc5c(c4)nc(-c4cccc(C#C)c4)n5-c4ccc(Oc5ccccc5)cc4)C(F)(F)C(F)(F)F)ccc3n2-c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of 2-(3-ethynylphenyl)-5-[1-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,2,2,3,3,3-hexafluoropropyl]-1-(4-phenoxyphenyl)benzimidazole?
The InChIKey is FSUKLBKGGZUINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34F6N4O2/c1-3-37-13-11-15-39(33-37)53-64-49-35-41(21-31-51(49)66(53)43-23-27-47(28-24-43)68-45-17-7-5-8-18-45)55(58,56(59,60)57(61,62)63)42-22-32-52-50(36-42)65-54(40-16-12-14-38(4-2)34-40)67(52)44-25-29-48(30-26-44)69-46-19-9-6-10-20-46/h1-2,5-36H.
What are the key properties of 2-(3-ethynylphenyl)-5-[1-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,2,2,3,3,3-hexafluoropropyl]-1-(4-phenoxyphenyl)benzimidazole?
2-(3-ethynylphenyl)-5-[1-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,2,2,3,3,3-hexafluoropropyl]-1-(4-phenoxyphenyl)benzimidazole has a molecular weight of 920.91 g/mol, XLogP of 14.66, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylphenyl)-5-[1-[2-(3-ethynylphenyl)-1-(4-phenoxyphenyl)benzimidazol-5-yl]-1,2,2,3,3,3-hexafluoropropyl]-1-(4-phenoxyphenyl)benzimidazole is sourced from PubChem (CID 57224272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).