Question 1

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[4-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-phenylphenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol?

Accepted Answer

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-phenylphenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol (CID 153479469) is 2-[4-[3-tert-butyl-5-[4-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-phenylphenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol.

Question 2

What is the SMILES notation for 2-[4-[3-tert-butyl-5-[4-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-phenylphenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol?

Accepted Answer

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-phenylphenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol is [2H]C([2H])([2H])c1cc(-c2ccccc2)ccc1-n1c(-c2cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2O)nc2c(-c3cc(-c4cc(-c5cc(-c6ccccc6)cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c5)ccn4)cc(C(C)(C)C)c3)cccc21.

Question 3

What is the InChIKey of 2-[4-[3-tert-butyl-5-[4-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-phenylphenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol?

Accepted Answer

The InChIKey is BRYYGIFLHZDUEA-BPYUGVMZSA-N. The full InChI is InChI=1S/C65H67N3O/c1-41-31-44(42-21-16-14-17-22-42)27-28-57(41)68-58-26-20-25-53(59(58)67-61(68)54-39-52(64(8,9)10)40-55(60(54)69)65(11,12)13)48-33-49(37-51(36-48)63(5,6)7)56-38-45(29-30-66-56)47-32-46(43-23-18-15-19-24-43)34-50(35-47)62(2,3)4/h14-40,69H,1-13H3/i1D3,2D3,3D3,4D3,8D3,9D3,10D3,11D3,12D3,13D3.

Question 4

What are the key properties of 2-[4-[3-tert-butyl-5-[4-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-phenylphenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol?

Accepted Answer

2-[4-[3-tert-butyl-5-[4-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-phenylphenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol has a molecular weight of 936.45 g/mol, XLogP of 17.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-[4-[3-tert-butyl-5-[4-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-phenylphenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol is sourced from PubChem (CID 153479469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-[4-[3-tert-butyl-5-[4-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-phenylphenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
PubChem CID	153479469
Molecular Formula	C65H67N3O
Molecular Weight	936.45 g/mol
Exact Mass	935.72
IUPAC Name	2-[4-[3-tert-butyl-5-[4-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-phenylphenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
SMILES	[2H]C([2H])([2H])c1cc(-c2ccccc2)ccc1-n1c(-c2cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2O)nc2c(-c3cc(-c4cc(-c5cc(-c6ccccc6)cc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c5)ccn4)cc(C(C)(C)C)c3)cccc21
InChI	InChI=1S/C65H67N3O/c1-41-31-44(42-21-16-14-17-22-42)27-28-57(41)68-58-26-20-25-53(59(58)67-61(68)54-39-52(64(8,9)10)40-55(60(54)69)65(11,12)13)48-33-49(37-51(36-48)63(5,6)7)56-38-45(29-30-66-56)47-32-46(43-23-18-15-19-24-43)34-50(35-47)62(2,3)4/h14-40,69H,1-13H3/i1D3,2D3,3D3,4D3,8D3,9D3,10D3,11D3,12D3,13D3
InChIKey	BRYYGIFLHZDUEA-BPYUGVMZSA-N
XLogP	17.63
TPSA	50.94 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	69
Complexity	—

Rule	Value
MW ≤ 500	936.45
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

2-[4-[3-tert-butyl-5-[4-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-phenylphenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol

About 2-[4-[3-tert-butyl-5-[4-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-phenylphenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol

Molecular Properties

Lipinski Rule of Five

Analyze 2-[4-[3-tert-butyl-5-[4-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-phenylphenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol with MolForge

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