1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole

C44H31F7N2O — CID 169301365

IUPAC1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(-c4c(F)c(F)c(F)c(C(F)(F)F)c4F)ccc23)nc2ccccc21
InChIInChI=1S/C44H31F7N2O/c1-22(2)30-19-26(24-11-6-5-7-12-24)20-31(23(3)4)41(30)53-33-16-9-8-15-32(33)52-43(53)29-14-10-13-28-27-18-17-25(21-34(27)54-42(28)29)35-37(45)36(44(49,50)51)39(47)40(48)38(35)46/h5-23H,1-4H3
InChIKeyXTUCEVXBQCMYBS-UHFFFAOYSA-N
MW736.73 g/mol
LogP13.75
Rot. Bonds6

About 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole

1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole (PubChem CID 169301365) has the molecular formula C44H31F7N2O and a molecular weight of 736.73 g/mol. Its IUPAC name is 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole.

Molecular Properties

Compound Name1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole
PubChem CID169301365
Molecular FormulaC44H31F7N2O
Molecular Weight736.73 g/mol
Exact Mass736.23
IUPAC Name1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(-c4c(F)c(F)c(F)c(C(F)(F)F)c4F)ccc23)nc2ccccc21
InChIInChI=1S/C44H31F7N2O/c1-22(2)30-19-26(24-11-6-5-7-12-24)20-31(23(3)4)41(30)53-33-16-9-8-15-32(33)52-43(53)29-14-10-13-28-27-18-17-25(21-34(27)54-42(28)29)35-37(45)36(44(49,50)51)39(47)40(48)38(35)46/h5-23H,1-4H3
InChIKeyXTUCEVXBQCMYBS-UHFFFAOYSA-N
XLogP13.75
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.73
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 167388071
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
[4-[2,6-difluoro-4-[2-(7-phenyldibenzofuran-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]-trimethylsilane
CID 169299507
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657595
3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile
CID 171461592
2-[7-(1,1-dideuterio-2,2-dimethylpropyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156659293
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
1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 176865596
2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 168844931
2-(6,8-difluoro-7-phenyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176583813
2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 169299441

Frequently Asked Questions

What is the IUPAC name of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole?
The IUPAC name of 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) is 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole.
What is the SMILES notation for 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole?
The canonical SMILES for 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(-c4c(F)c(F)c(F)c(C(F)(F)F)c4F)ccc23)nc2ccccc21.
What is the InChIKey of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole?
The InChIKey is XTUCEVXBQCMYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31F7N2O/c1-22(2)30-19-26(24-11-6-5-7-12-24)20-31(23(3)4)41(30)53-33-16-9-8-15-32(33)52-43(53)29-14-10-13-28-27-18-17-25(21-34(27)54-42(28)29)35-37(45)36(44(49,50)51)39(47)40(48)38(35)46/h5-23H,1-4H3.
What are the key properties of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole?
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole has a molecular weight of 736.73 g/mol, XLogP of 13.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole is sourced from PubChem (CID 169301365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).