1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole

C37H31FN2S — CID 170931421

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2cccc3c2sc2cc(F)cc(-c4ccccc4)c23)nc2ccccc21
InChIInChI=1S/C37H31FN2S/c1-22(2)26-14-10-15-27(23(3)4)35(26)40-32-19-9-8-18-31(32)39-37(40)29-17-11-16-28-34-30(24-12-6-5-7-13-24)20-25(38)21-33(34)41-36(28)29/h5-23H,1-4H3
InChIKeyVHKWSPHKWDKUJX-UHFFFAOYSA-N
MW554.73 g/mol
LogP11.11
Rot. Bonds5

About 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole

1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole (PubChem CID 170931421) has the molecular formula C37H31FN2S and a molecular weight of 554.73 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole
PubChem CID170931421
Molecular FormulaC37H31FN2S
Molecular Weight554.73 g/mol
Exact Mass554.22
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2cccc3c2sc2cc(F)cc(-c4ccccc4)c23)nc2ccccc21
InChIInChI=1S/C37H31FN2S/c1-22(2)26-14-10-15-27(23(3)4)35(26)40-32-19-9-8-18-31(32)39-37(40)29-17-11-16-28-34-30(24-12-6-5-7-13-24)20-25(38)21-33(34)41-36(28)29/h5-23H,1-4H3
InChIKeyVHKWSPHKWDKUJX-UHFFFAOYSA-N
XLogP11.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole
CID 171435785
1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole
CID 156658284
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)benzimidazole
CID 170293664
1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole
CID 176814811
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;iridium
CID 170931356
1-(2-tert-butyl-6-phenylphenyl)-2-dibenzothiophen-4-ylbenzimidazole
CID 156657290
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole
CID 176814821
2-dibenzofuran-4-yl-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazole
CID 167356370
1-[2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 162776703
2-phenanthro[1,2-b][1]benzofuran-10-yl-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazole
CID 156659584
4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile
CID 171435875
2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 171461671

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole (CID 170931421) is 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole is CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc3c2sc2cc(F)cc(-c4ccccc4)c23)nc2ccccc21.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole?
The InChIKey is VHKWSPHKWDKUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN2S/c1-22(2)26-14-10-15-27(23(3)4)35(26)40-32-19-9-8-18-31(32)39-37(40)29-17-11-16-28-34-30(24-12-6-5-7-13-24)20-25(38)21-33(34)41-36(28)29/h5-23H,1-4H3.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole?
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole has a molecular weight of 554.73 g/mol, XLogP of 11.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole is sourced from PubChem (CID 170931421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).