2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

C41H39FN2O — CID 176724376

IUPAC2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2ccc(C(C)(C)C)c3c2oc2cc(F)ccc23)nc2ccccc21
InChIInChI=1S/C41H39FN2O/c1-24(2)31-21-27(26-13-9-8-10-14-26)22-32(25(3)4)38(31)44-35-16-12-11-15-34(35)43-40(44)30-19-20-33(41(5,6)7)37-29-18-17-28(42)23-36(29)45-39(30)37/h8-25H,1-7H3
InChIKeyCIFFLVGFGWQGRW-UHFFFAOYSA-N
MW594.77 g/mol
LogP11.94
Rot. Bonds5

About 2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (PubChem CID 176724376) has the molecular formula C41H39FN2O and a molecular weight of 594.77 g/mol. Its IUPAC name is 2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
PubChem CID176724376
Molecular FormulaC41H39FN2O
Molecular Weight594.77 g/mol
Exact Mass594.30
IUPAC Name2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2ccc(C(C)(C)C)c3c2oc2cc(F)ccc23)nc2ccccc21
InChIInChI=1S/C41H39FN2O/c1-24(2)31-21-27(26-13-9-8-10-14-26)22-32(25(3)4)38(31)44-35-16-12-11-15-34(35)43-40(44)30-19-20-33(41(5,6)7)37-29-18-17-28(42)23-36(29)45-39(30)37/h8-25H,1-7H3
InChIKeyCIFFLVGFGWQGRW-UHFFFAOYSA-N
XLogP11.94
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.77
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-fluoro-1-methyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316047
2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176724514
2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 169299441
2-(1-methyl-7-phenyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316049
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 170931355
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657595
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 156659271
2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole
CID 171426352
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzoxazole
CID 176752076
1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 167388071
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole
CID 166499090
1,3,5-trimethyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 156667608

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
The IUPAC name of 2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (CID 176724376) is 2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2ccc(C(C)(C)C)c3c2oc2cc(F)ccc23)nc2ccccc21.
What is the InChIKey of 2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
The InChIKey is CIFFLVGFGWQGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39FN2O/c1-24(2)31-21-27(26-13-9-8-10-14-26)22-32(25(3)4)38(31)44-35-16-12-11-15-34(35)43-40(44)30-19-20-33(41(5,6)7)37-29-18-17-28(42)23-36(29)45-39(30)37/h8-25H,1-7H3.
What are the key properties of 2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole has a molecular weight of 594.77 g/mol, XLogP of 11.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 176724376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).