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

C49H39FN2O — CID 169299441

IUPAC2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
SMILESCC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2ccc(F)c3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21
InChIInChI=1S/C49H39FN2O/c1-30(2)40-27-37(35-21-19-34(20-22-35)32-13-7-5-8-14-32)28-41(31(3)4)47(40)52-44-18-12-11-17-43(44)51-49(52)39-25-26-42(50)46-38-24-23-36(29-45(38)53-48(39)46)33-15-9-6-10-16-33/h5-31H,1-4H3
InChIKeyMFSKEWOBQAGMBX-UHFFFAOYSA-N
MW690.86 g/mol
LogP13.98
Rot. Bonds7

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

2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole (PubChem CID 169299441) has the molecular formula C49H39FN2O and a molecular weight of 690.86 g/mol. Its IUPAC name is 2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
PubChem CID169299441
Molecular FormulaC49H39FN2O
Molecular Weight690.86 g/mol
Exact Mass690.30
IUPAC Name2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
SMILESCC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2ccc(F)c3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21
InChIInChI=1S/C49H39FN2O/c1-30(2)40-27-37(35-21-19-34(20-22-35)32-13-7-5-8-14-32)28-41(31(3)4)47(40)52-44-18-12-11-17-43(44)51-49(52)39-25-26-42(50)46-38-24-23-36(29-45(38)53-48(39)46)33-15-9-6-10-16-33/h5-31H,1-4H3
InChIKeyMFSKEWOBQAGMBX-UHFFFAOYSA-N
XLogP13.98
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.86
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methyl-7-phenyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316049
2-(7-fluoro-1-methyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316047
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-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176724376
1-[2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 162776703
1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 167388071
3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile
CID 171461592
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
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole
CID 166499090
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole?
The IUPAC name of 2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole (CID 169299441) is 2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2ccc(F)c3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.
What is the InChIKey of 2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole?
The InChIKey is MFSKEWOBQAGMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39FN2O/c1-30(2)40-27-37(35-21-19-34(20-22-35)32-13-7-5-8-14-32)28-41(31(3)4)47(40)52-44-18-12-11-17-43(44)51-49(52)39-25-26-42(50)46-38-24-23-36(29-45(38)53-48(39)46)33-15-9-6-10-16-33/h5-31H,1-4H3.
What are the key properties of 2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole?
2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole has a molecular weight of 690.86 g/mol, XLogP of 13.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 169299441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).