1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole

C44H32F6N2O — CID 169299563

IUPAC1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
SMILES[2H]C([2H])(c1ccc(-c2cc(C(F)(F)F)c(-n3c(-c4cccc5c4oc4cc(-c6ccccc6)ccc45)nc4ccccc43)c(C(F)(F)F)c2)cc1)C(C)(C)C
InChIInChI=1S/C44H32F6N2O/c1-42(2,3)25-26-16-18-28(19-17-26)30-22-34(43(45,46)47)39(35(23-30)44(48,49)50)52-37-15-8-7-14-36(37)51-41(52)33-13-9-12-32-31-21-20-29(24-38(31)53-40(32)33)27-10-5-4-6-11-27/h4-24H,25H2,1-3H3/i25D2
InChIKeyBEVOHTXSEHLMGK-AWRCOWBDSA-N
MW720.75 g/mol
LogP13.55
Rot. Bonds5

About 1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole

1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole (PubChem CID 169299563) has the molecular formula C44H32F6N2O and a molecular weight of 720.75 g/mol. Its IUPAC name is 1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole.

Molecular Properties

Compound Name1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
PubChem CID169299563
Molecular FormulaC44H32F6N2O
Molecular Weight720.75 g/mol
Exact Mass720.25
IUPAC Name1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
SMILES[2H]C([2H])(c1ccc(-c2cc(C(F)(F)F)c(-n3c(-c4cccc5c4oc4cc(-c6ccccc6)ccc45)nc4ccccc43)c(C(F)(F)F)c2)cc1)C(C)(C)C
InChIInChI=1S/C44H32F6N2O/c1-42(2,3)25-26-16-18-28(19-17-26)30-22-34(43(45,46)47)39(35(23-30)44(48,49)50)52-37-15-8-7-14-36(37)51-41(52)33-13-9-12-32-31-21-20-29(24-38(31)53-40(32)33)27-10-5-4-6-11-27/h4-24H,25H2,1-3H3/i25D2
InChIKeyBEVOHTXSEHLMGK-AWRCOWBDSA-N
XLogP13.55
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.75
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-(2,6-diphenylphenyl)-2-[7-(4-phenylphenyl)dibenzofuran-4-yl]benzimidazole
CID 156657361
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-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole
CID 169301365
1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 167388071
[4-[2,6-difluoro-4-[2-(7-phenyldibenzofuran-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]-trimethylsilane
CID 169299507
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
8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzofuro[2,3-b]pyridine
CID 156669597
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
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium
CID 164760406

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole?
The IUPAC name of 1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole (CID 169299563) is 1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole.
What is the SMILES notation for 1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole?
The canonical SMILES for 1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole is [2H]C([2H])(c1ccc(-c2cc(C(F)(F)F)c(-n3c(-c4cccc5c4oc4cc(-c6ccccc6)ccc45)nc4ccccc43)c(C(F)(F)F)c2)cc1)C(C)(C)C.
What is the InChIKey of 1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole?
The InChIKey is BEVOHTXSEHLMGK-AWRCOWBDSA-N. The full InChI is InChI=1S/C44H32F6N2O/c1-42(2,3)25-26-16-18-28(19-17-26)30-22-34(43(45,46)47)39(35(23-30)44(48,49)50)52-37-15-8-7-14-36(37)51-41(52)33-13-9-12-32-31-21-20-29(24-38(31)53-40(32)33)27-10-5-4-6-11-27/h4-24H,25H2,1-3H3/i25D2.
What are the key properties of 1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole?
1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole has a molecular weight of 720.75 g/mol, XLogP of 13.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole is sourced from PubChem (CID 169299563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).