6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid

C32H26Cl3F3N2O2 — CID 126616362

IUPAC6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid
SMILESCCc1nc2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2n1CCc1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H25Cl3N2.C2HF3O2/c1-2-29-34-27-15-10-23(19-28(27)35(29)17-16-20-4-3-5-26(33)18-20)30(21-6-11-24(31)12-7-21)22-8-13-25(32)14-9-22;3-2(4,5)1(6)7/h3-15,18-19,30H,2,16-17H2,1H3;(H,6,7)
InChIKeyCQLPESCTFXBIAU-UHFFFAOYSA-N
MW633.93 g/mol
LogP9.62
Rot. Bonds7

About 6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid

6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 126616362) has the molecular formula C32H26Cl3F3N2O2 and a molecular weight of 633.93 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid
PubChem CID126616362
Molecular FormulaC32H26Cl3F3N2O2
Molecular Weight633.93 g/mol
Exact Mass632.10
IUPAC Name6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid
SMILESCCc1nc2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2n1CCc1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H25Cl3N2.C2HF3O2/c1-2-29-34-27-15-10-23(19-28(27)35(29)17-16-20-4-3-5-26(33)18-20)30(21-6-11-24(31)12-7-21)22-8-13-25(32)14-9-22;3-2(4,5)1(6)7/h3-15,18-19,30H,2,16-17H2,1H3;(H,6,7)
InChIKeyCQLPESCTFXBIAU-UHFFFAOYSA-N
XLogP9.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.93
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid (CID 126616362) is 6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid is CCc1nc2ccc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2n1CCc1cccc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is CQLPESCTFXBIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl3N2.C2HF3O2/c1-2-29-34-27-15-10-23(19-28(27)35(29)17-16-20-4-3-5-26(33)18-20)30(21-6-11-24(31)12-7-21)22-8-13-25(32)14-9-22;3-2(4,5)1(6)7/h3-15,18-19,30H,2,16-17H2,1H3;(H,6,7).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid?
6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 633.93 g/mol, XLogP of 9.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-1-[2-(3-chlorophenyl)ethyl]-2-ethylbenzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126616362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).