(4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

C45H60Cl2F3N4O2+ — CID 173464953

IUPAC(4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
SMILESCCCCCCCCCCN1/C(=C\C2=C(O)/C(=C\c3n(CCCCCCCCCC)c4cc(C(F)(F)F)ccc4[n+]3CC)C2=O)N(CC)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C45H59Cl2F3N4O2/c1-5-9-11-13-15-17-19-21-25-53-38-27-32(45(48,49)50)23-24-37(38)51(7-3)41(53)28-33-43(55)34(44(33)56)29-42-52(8-4)39-30-35(46)36(47)31-40(39)54(42)26-22-20-18-16-14-12-10-6-2/h23-24,27-31H,5-22,25-26H2,1-4H3/p+1
InChIKeyYUZJSTHWQVYYLF-UHFFFAOYSA-O
MW816.90 g/mol
LogP13.52
Rot. Bonds22

About (4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

(4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 173464953) has the molecular formula C45H60Cl2F3N4O2+ and a molecular weight of 816.90 g/mol. Its IUPAC name is (4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID173464953
Molecular FormulaC45H60Cl2F3N4O2+
Molecular Weight816.90 g/mol
Exact Mass815.40
IUPAC Name(4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
SMILESCCCCCCCCCCN1/C(=C\C2=C(O)/C(=C\c3n(CCCCCCCCCC)c4cc(C(F)(F)F)ccc4[n+]3CC)C2=O)N(CC)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C45H59Cl2F3N4O2/c1-5-9-11-13-15-17-19-21-25-53-38-27-32(45(48,49)50)23-24-37(38)51(7-3)41(53)28-33-43(55)34(44(33)56)29-42-52(8-4)39-30-35(46)36(47)31-40(39)54(42)26-22-20-18-16-14-12-10-6-2/h23-24,27-31H,5-22,25-26H2,1-4H3/p+1
InChIKeyYUZJSTHWQVYYLF-UHFFFAOYSA-O
XLogP13.52
TPSA52.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.90
LogP ≤ 513.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (CID 173464953) is (4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is CCCCCCCCCCN1/C(=C\C2=C(O)/C(=C\c3n(CCCCCCCCCC)c4cc(C(F)(F)F)ccc4[n+]3CC)C2=O)N(CC)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of (4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is YUZJSTHWQVYYLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H59Cl2F3N4O2/c1-5-9-11-13-15-17-19-21-25-53-38-27-32(45(48,49)50)23-24-37(38)51(7-3)41(53)28-33-43(55)34(44(33)56)29-42-52(8-4)39-30-35(46)36(47)31-40(39)54(42)26-22-20-18-16-14-12-10-6-2/h23-24,27-31H,5-22,25-26H2,1-4H3/p+1.
What are the key properties of (4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
(4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 816.90 g/mol, XLogP of 13.52, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-decyl-1-ethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-(5,6-dichloro-1-decyl-3-ethylbenzimidazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 173464953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).