1-[1,3-di(propan-2-yl)triphenylen-2-yl]-2-[7-(trifluoromethyl)dibenzofuran-4-yl]benzimidazole

C44H33F3N2O — CID 170520930

IUPAC1-[1,3-di(propan-2-yl)triphenylen-2-yl]-2-[7-(trifluoromethyl)dibenzofuran-4-yl]benzimidazole
SMILESCC(C)c1cc2c3ccccc3c3ccccc3c2c(C(C)C)c1-n1c(-c2cccc3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21
InChIInChI=1S/C44H33F3N2O/c1-24(2)34-23-35-29-14-6-5-12-27(29)28-13-7-8-15-31(28)40(35)39(25(3)4)41(34)49-37-19-10-9-18-36(37)48-43(49)33-17-11-16-32-30-21-20-26(44(45,46)47)22-38(30)50-42(32)33/h5-25H,1-4H3
InChIKeyITFJWVQMNOOWSZ-UHFFFAOYSA-N
MW662.76 g/mol
LogP13.32
Rot. Bonds4

About 1-[1,3-di(propan-2-yl)triphenylen-2-yl]-2-[7-(trifluoromethyl)dibenzofuran-4-yl]benzimidazole

1-[1,3-di(propan-2-yl)triphenylen-2-yl]-2-[7-(trifluoromethyl)dibenzofuran-4-yl]benzimidazole (PubChem CID 170520930) has the molecular formula C44H33F3N2O and a molecular weight of 662.76 g/mol. Its IUPAC name is 1-[1,3-di(propan-2-yl)triphenylen-2-yl]-2-[7-(trifluoromethyl)dibenzofuran-4-yl]benzimidazole.

Molecular Properties

Compound Name1-[1,3-di(propan-2-yl)triphenylen-2-yl]-2-[7-(trifluoromethyl)dibenzofuran-4-yl]benzimidazole
PubChem CID170520930
Molecular FormulaC44H33F3N2O
Molecular Weight662.76 g/mol
Exact Mass662.25
IUPAC Name1-[1,3-di(propan-2-yl)triphenylen-2-yl]-2-[7-(trifluoromethyl)dibenzofuran-4-yl]benzimidazole
SMILESCC(C)c1cc2c3ccccc3c3ccccc3c2c(C(C)C)c1-n1c(-c2cccc3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21
InChIInChI=1S/C44H33F3N2O/c1-24(2)34-23-35-29-14-6-5-12-27(29)28-13-7-8-15-31(28)40(35)39(25(3)4)41(34)49-37-19-10-9-18-36(37)48-43(49)33-17-11-16-32-30-21-20-26(44(45,46)47)22-38(30)50-42(32)33/h5-25H,1-4H3
InChIKeyITFJWVQMNOOWSZ-UHFFFAOYSA-N
XLogP13.32
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]-trimethylsilane
CID 170931382
2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]dibenzofuran-3-yl]propan-2-ol
CID 167356162
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole
CID 169301365
1-[2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 162776703
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 156659271
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176751448
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
[4-(2-dibenzofuran-4-ylbenzimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-trimethylgermane
CID 170931400
1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 167388071
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657595
1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole
CID 156657597
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole
CID 168799242

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-di(propan-2-yl)triphenylen-2-yl]-2-[7-(trifluoromethyl)dibenzofuran-4-yl]benzimidazole?
The IUPAC name of 1-[1,3-di(propan-2-yl)triphenylen-2-yl]-2-[7-(trifluoromethyl)dibenzofuran-4-yl]benzimidazole (CID 170520930) is 1-[1,3-di(propan-2-yl)triphenylen-2-yl]-2-[7-(trifluoromethyl)dibenzofuran-4-yl]benzimidazole.
What is the SMILES notation for 1-[1,3-di(propan-2-yl)triphenylen-2-yl]-2-[7-(trifluoromethyl)dibenzofuran-4-yl]benzimidazole?
The canonical SMILES for 1-[1,3-di(propan-2-yl)triphenylen-2-yl]-2-[7-(trifluoromethyl)dibenzofuran-4-yl]benzimidazole is CC(C)c1cc2c3ccccc3c3ccccc3c2c(C(C)C)c1-n1c(-c2cccc3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.
What is the InChIKey of 1-[1,3-di(propan-2-yl)triphenylen-2-yl]-2-[7-(trifluoromethyl)dibenzofuran-4-yl]benzimidazole?
The InChIKey is ITFJWVQMNOOWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33F3N2O/c1-24(2)34-23-35-29-14-6-5-12-27(29)28-13-7-8-15-31(28)40(35)39(25(3)4)41(34)49-37-19-10-9-18-36(37)48-43(49)33-17-11-16-32-30-21-20-26(44(45,46)47)22-38(30)50-42(32)33/h5-25H,1-4H3.
What are the key properties of 1-[1,3-di(propan-2-yl)triphenylen-2-yl]-2-[7-(trifluoromethyl)dibenzofuran-4-yl]benzimidazole?
1-[1,3-di(propan-2-yl)triphenylen-2-yl]-2-[7-(trifluoromethyl)dibenzofuran-4-yl]benzimidazole has a molecular weight of 662.76 g/mol, XLogP of 13.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-di(propan-2-yl)triphenylen-2-yl]-2-[7-(trifluoromethyl)dibenzofuran-4-yl]benzimidazole is sourced from PubChem (CID 170520930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).