6-tert-butyl-2-[3-tert-butyl-5-[5-tert-butyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C47H56N4O — CID 153490581

About 6-tert-butyl-2-[3-tert-butyl-5-[5-tert-butyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

6-tert-butyl-2-[3-tert-butyl-5-[5-tert-butyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 153490581) has the molecular formula C47H56N4O and a molecular weight of 696.01 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-tert-butyl-5-[5-tert-butyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[3-tert-butyl-5-[5-tert-butyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 153490581
• Molecular Formula: C47H56N4O
• Molecular Weight: 696.01 g/mol
• Exact Mass: 695.46
• IUPAC Name: 6-tert-butyl-2-[3-tert-butyl-5-[5-tert-butyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]C([2H])([2H])N1CN(c2cc(Oc3ccc4c5cc(C(C)(C)C)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c2ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C47H56N4O/c1-44(2,3)30-14-18-39-38(24-30)37-17-16-35(28-41(37)51(39)43-26-32(20-21-48-43)46(7,8)9)52-36-23-33(47(10,11)12)22-34(27-36)50-29-49(13)42-25-31(45(4,5)6)15-19-40(42)50/h14-28H,29H2,1-13H3/i13D3
• InChIKey: SIPQNOYFYMMFMM-AHVWZNHNSA-N
• XLogP: 12.71
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.01
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[3-tert-butyl-5-[5-tert-butyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 6-tert-butyl-2-[3-tert-butyl-5-[5-tert-butyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 153490581) is 6-tert-butyl-2-[3-tert-butyl-5-[5-tert-butyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 6-tert-butyl-2-[3-tert-butyl-5-[5-tert-butyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 6-tert-butyl-2-[3-tert-butyl-5-[5-tert-butyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]C([2H])([2H])N1CN(c2cc(Oc3ccc4c5cc(C(C)(C)C)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c2ccc(C(C)(C)C)cc21.

What is the InChIKey of 6-tert-butyl-2-[3-tert-butyl-5-[5-tert-butyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is SIPQNOYFYMMFMM-AHVWZNHNSA-N. The full InChI is InChI=1S/C47H56N4O/c1-44(2,3)30-14-18-39-38(24-30)37-17-16-35(28-41(37)51(39)43-26-32(20-21-48-43)46(7,8)9)52-36-23-33(47(10,11)12)22-34(27-36)50-29-49(13)42-25-31(45(4,5)6)15-19-40(42)50/h14-28H,29H2,1-13H3/i13D3.

What are the key properties of 6-tert-butyl-2-[3-tert-butyl-5-[5-tert-butyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

6-tert-butyl-2-[3-tert-butyl-5-[5-tert-butyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 696.01 g/mol, XLogP of 12.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[3-tert-butyl-5-[5-tert-butyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153490581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).