2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol

C50H50N4O — CID 159318889

IUPAC2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol
SMILES[2H]C(C)(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2cccc(-c3cccc4c3nc(-c3ccccc3O)n4-c3c(C([2H])(C)C([2H])([2H])[2H])cccc3C([2H])(C)C([2H])([2H])[2H])c2)nc2ccccc21
InChIInChI=1S/C50H50N4O/c1-30(2)36-20-14-21-37(31(3)4)47(36)53-43-26-11-10-25-42(43)51-49(53)35-18-13-17-34(29-35)40-24-16-27-44-46(40)52-50(41-19-9-12-28-45(41)55)54(44)48-38(32(5)6)22-15-23-39(48)33(7)8/h9-33,55H,1-8H3/i1D3,5D3,7D3,30D,31D,32D,33D
InChIKeyCWHHRVRCDSNSTM-UDIPRBIMSA-N
MW736.06 g/mol
LogP13.56
Rot. Bonds12

About 2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol

2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol (PubChem CID 159318889) has the molecular formula C50H50N4O and a molecular weight of 736.06 g/mol. Its IUPAC name is 2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol
PubChem CID159318889
Molecular FormulaC50H50N4O
Molecular Weight736.06 g/mol
Exact Mass735.48
IUPAC Name2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol
SMILES[2H]C(C)(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2cccc(-c3cccc4c3nc(-c3ccccc3O)n4-c3c(C([2H])(C)C([2H])([2H])[2H])cccc3C([2H])(C)C([2H])([2H])[2H])c2)nc2ccccc21
InChIInChI=1S/C50H50N4O/c1-30(2)36-20-14-21-37(31(3)4)47(36)53-43-26-11-10-25-42(43)51-49(53)35-18-13-17-34(29-35)40-24-16-27-44-46(40)52-50(41-19-9-12-28-45(41)55)54(44)48-38(32(5)6)22-15-23-39(48)33(7)8/h9-33,55H,1-8H3/i1D3,5D3,7D3,30D,31D,32D,33D
InChIKeyCWHHRVRCDSNSTM-UDIPRBIMSA-N
XLogP13.56
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.06
LogP ≤ 513.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol with MolForge

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Related Compounds

2-[3-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]isoquinolin-1-yl]phenol
CID 158148668
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole
CID 166043849
2-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-trimethylsilylbenzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol
CID 176796279
2-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[3-[1-(2-phenyl-4-triphenylsilylphenyl)benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol
CID 176796235
2-[6-[3-[1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]-5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]phenol;platinum
CID 168840373
1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-6-(1,1,1,2,3,3-hexadeuteriopropan-2-yl)phenyl]-2-[3-phenyl-4-(trideuteriomethyl)phenyl]benzimidazole
CID 167338968
2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-methylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol
CID 171420114
2-[4-[3-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]-1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenol;2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]benzimidazol-2-yl]phenol;bis(2-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]-2H-imidazol-2-id-1-yl]phenol);platinum;bis(platinum(2+));2-[1-(4-propan-2-ylphenyl)-4-[3-[1-(4-propan-2-ylphenyl)benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazol-2-yl]phenol
CID 158835696
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]benzimidazole;2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol
CID 171438845
2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol
CID 171420122
deuterium monohydride;2-[4-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]-1-phenylbenzimidazol-2-yl]phenol;platinum
CID 159670706
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-[4-(trideuteriomethyl)phenyl]benzimidazole
CID 166564122

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol?
The IUPAC name of 2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol (CID 159318889) is 2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol is [2H]C(C)(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2cccc(-c3cccc4c3nc(-c3ccccc3O)n4-c3c(C([2H])(C)C([2H])([2H])[2H])cccc3C([2H])(C)C([2H])([2H])[2H])c2)nc2ccccc21.
What is the InChIKey of 2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol?
The InChIKey is CWHHRVRCDSNSTM-UDIPRBIMSA-N. The full InChI is InChI=1S/C50H50N4O/c1-30(2)36-20-14-21-37(31(3)4)47(36)53-43-26-11-10-25-42(43)51-49(53)35-18-13-17-34(29-35)40-24-16-27-44-46(40)52-50(41-19-9-12-28-45(41)55)54(44)48-38(32(5)6)22-15-23-39(48)33(7)8/h9-33,55H,1-8H3/i1D3,5D3,7D3,30D,31D,32D,33D.
What are the key properties of 2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol?
2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol has a molecular weight of 736.06 g/mol, XLogP of 13.56, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-4-[3-[1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 159318889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).