[2-(4H-anthracen-4-ylium-9-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone

C28H14ClF2N2O+ — CID 164941891

IUPAC[2-(4H-anthracen-4-ylium-9-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)n1c(-c2c3c(cc4ccccc24)[C+]=CC=C3)nc2cc(Cl)ccc21
InChIInChI=1S/C28H14ClF2N2O/c29-19-10-12-25-24(15-19)32-27(33(25)28(34)18-9-11-22(30)23(31)14-18)26-20-7-3-1-5-16(20)13-17-6-2-4-8-21(17)26/h1-5,7-15H/q+1
InChIKeyUVDRDJFZRQOVAD-UHFFFAOYSA-N
MW467.88 g/mol
LogP7.21
Rot. Bonds2

About [2-(4H-anthracen-4-ylium-9-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone

[2-(4H-anthracen-4-ylium-9-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 164941891) has the molecular formula C28H14ClF2N2O+ and a molecular weight of 467.88 g/mol. Its IUPAC name is [2-(4H-anthracen-4-ylium-9-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[2-(4H-anthracen-4-ylium-9-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone
PubChem CID164941891
Molecular FormulaC28H14ClF2N2O+
Molecular Weight467.88 g/mol
Exact Mass467.08
IUPAC Name[2-(4H-anthracen-4-ylium-9-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)n1c(-c2c3c(cc4ccccc24)[C+]=CC=C3)nc2cc(Cl)ccc21
InChIInChI=1S/C28H14ClF2N2O/c29-19-10-12-25-24(15-19)32-27(33(25)28(34)18-9-11-22(30)23(31)14-18)26-20-7-3-1-5-16(20)13-17-6-2-4-8-21(17)26/h1-5,7-15H/q+1
InChIKeyUVDRDJFZRQOVAD-UHFFFAOYSA-N
XLogP7.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.88
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-naphthalen-2-ylbenzimidazol-1-yl)-(3,4-difluorophenyl)methanone
CID 155598951
[5-chloro-2-[2-chloro-3-(trifluoromethyl)phenyl]benzimidazol-1-yl]-(3,4-difluorophenyl)methanone
CID 155598939
(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-[4-(dimethylamino)phenyl]methanone
CID 155598933
(3,4-difluorophenyl)-(6-methyl-2-naphthalen-1-ylbenzimidazol-1-yl)methanone
CID 167572036
(5-chloro-2-phenylbenzimidazol-1-yl)-naphthalen-1-ylmethanone
CID 164941875
(5-chloro-2-naphthalen-1-ylbenzimidazol-1-yl)-(2,4-difluorophenyl)methanone
CID 155599040
(4-chlorophenyl)-[2-(4-chlorophenyl)benzimidazol-1-yl]methanone
CID 21177132
(2-aminobenzimidazol-1-yl)-(4-chlorophenyl)methanone
CID 1088433
(6-chloro-2-pyridin-4-ylbenzimidazol-1-yl)-phenylmethanone
CID 155599085
methyl 1-[(3,4-difluorophenyl)methyl]-2-naphthalen-1-ylbenzimidazole-5-carboxylate
CID 155599061
methyl 2-amino-5-chlorobenzimidazole-1-carboxylate
CID 10353629
(3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013289

Frequently Asked Questions

What is the IUPAC name of [2-(4H-anthracen-4-ylium-9-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [2-(4H-anthracen-4-ylium-9-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone (CID 164941891) is [2-(4H-anthracen-4-ylium-9-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [2-(4H-anthracen-4-ylium-9-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [2-(4H-anthracen-4-ylium-9-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone is O=C(c1ccc(F)c(F)c1)n1c(-c2c3c(cc4ccccc24)[C+]=CC=C3)nc2cc(Cl)ccc21.
What is the InChIKey of [2-(4H-anthracen-4-ylium-9-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is UVDRDJFZRQOVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14ClF2N2O/c29-19-10-12-25-24(15-19)32-27(33(25)28(34)18-9-11-22(30)23(31)14-18)26-20-7-3-1-5-16(20)13-17-6-2-4-8-21(17)26/h1-5,7-15H/q+1.
What are the key properties of [2-(4H-anthracen-4-ylium-9-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone?
[2-(4H-anthracen-4-ylium-9-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 467.88 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4H-anthracen-4-ylium-9-yl)-5-chlorobenzimidazol-1-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 164941891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).