6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one

C27H25F2N3O — CID 11155028

IUPAC6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one
SMILESCN(C)CCn1c(=O)[nH]c2cc(C=C3c4ccc(F)cc4CCc4cc(F)ccc43)ccc21
InChIInChI=1S/C27H25F2N3O/c1-31(2)11-12-32-26-10-3-17(14-25(26)30-27(32)33)13-24-22-8-6-20(28)15-18(22)4-5-19-16-21(29)7-9-23(19)24/h3,6-10,13-16H,4-5,11-12H2,1-2H3,(H,30,33)
InChIKeyLOXKUBVUGZHABF-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.86
Rot. Bonds4

About 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one

6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one (PubChem CID 11155028) has the molecular formula C27H25F2N3O and a molecular weight of 445.51 g/mol. Its IUPAC name is 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one
PubChem CID11155028
Molecular FormulaC27H25F2N3O
Molecular Weight445.51 g/mol
Exact Mass445.20
IUPAC Name6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one
SMILESCN(C)CCn1c(=O)[nH]c2cc(C=C3c4ccc(F)cc4CCc4cc(F)ccc43)ccc21
InChIInChI=1S/C27H25F2N3O/c1-31(2)11-12-32-26-10-3-17(14-25(26)30-27(32)33)13-24-22-8-6-20(28)15-18(22)4-5-19-16-21(29)7-9-23(19)24/h3,6-10,13-16H,4-5,11-12H2,1-2H3,(H,30,33)
InChIKeyLOXKUBVUGZHABF-UHFFFAOYSA-N
XLogP4.86
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one?
The IUPAC name of 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one (CID 11155028) is 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one is CN(C)CCn1c(=O)[nH]c2cc(C=C3c4ccc(F)cc4CCc4cc(F)ccc43)ccc21.
What is the InChIKey of 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one?
The InChIKey is LOXKUBVUGZHABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O/c1-31(2)11-12-32-26-10-3-17(14-25(26)30-27(32)33)13-24-22-8-6-20(28)15-18(22)4-5-19-16-21(29)7-9-23(19)24/h3,6-10,13-16H,4-5,11-12H2,1-2H3,(H,30,33).
What are the key properties of 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one?
6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one has a molecular weight of 445.51 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)methyl]-3-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 11155028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).