3-[2-[3-tert-butyl-5-[6-phenyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole

C53H43N5O — CID 162476055

About 3-[2-[3-tert-butyl-5-[6-phenyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole

3-[2-[3-tert-butyl-5-[6-phenyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole (PubChem CID 162476055) has the molecular formula C53H43N5O and a molecular weight of 768.98 g/mol. Its IUPAC name is 3-[2-[3-tert-butyl-5-[6-phenyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 3-[2-[3-tert-butyl-5-[6-phenyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole
• PubChem CID: 162476055
• Molecular Formula: C53H43N5O
• Molecular Weight: 768.98 g/mol
• Exact Mass: 768.37
• IUPAC Name: 3-[2-[3-tert-butyl-5-[6-phenyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole
• SMILES: [2H]C([2H])([2H])N1CN(c2cc(Oc3ccc4c5ccccc5n(-c5cc6c(cn5)c5ccccc5n6-c5ccccc5)c4c3)cc(C(C)(C)C)c2)c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C53H43N5O/c1-53(2,3)37-28-39(56-34-55(4)48-26-23-36(27-51(48)56)35-15-7-5-8-16-35)30-41(29-37)59-40-24-25-44-42-19-11-14-22-47(42)58(49(44)31-40)52-32-50-45(33-54-52)43-20-12-13-21-46(43)57(50)38-17-9-6-10-18-38/h5-33H,34H2,1-4H3/i4D3
• InChIKey: LDYISTSWZJEGQJ-GKOSEXJESA-N
• XLogP: 13.58
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.98
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-tert-butyl-5-[6-phenyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole?

The IUPAC name of 3-[2-[3-tert-butyl-5-[6-phenyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole (CID 162476055) is 3-[2-[3-tert-butyl-5-[6-phenyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole.

What is the SMILES notation for 3-[2-[3-tert-butyl-5-[6-phenyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole?

The canonical SMILES for 3-[2-[3-tert-butyl-5-[6-phenyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole is [2H]C([2H])([2H])N1CN(c2cc(Oc3ccc4c5ccccc5n(-c5cc6c(cn5)c5ccccc5n6-c5ccccc5)c4c3)cc(C(C)(C)C)c2)c2cc(-c3ccccc3)ccc21.

What is the InChIKey of 3-[2-[3-tert-butyl-5-[6-phenyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole?

The InChIKey is LDYISTSWZJEGQJ-GKOSEXJESA-N. The full InChI is InChI=1S/C53H43N5O/c1-53(2,3)37-28-39(56-34-55(4)48-26-23-36(27-51(48)56)35-15-7-5-8-16-35)30-41(29-37)59-40-24-25-44-42-19-11-14-22-47(42)58(49(44)31-40)52-32-50-45(33-54-52)43-20-12-13-21-46(43)57(50)38-17-9-6-10-18-38/h5-33H,34H2,1-4H3/i4D3.

What are the key properties of 3-[2-[3-tert-butyl-5-[6-phenyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole?

3-[2-[3-tert-butyl-5-[6-phenyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole has a molecular weight of 768.98 g/mol, XLogP of 13.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-tert-butyl-5-[6-phenyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole is sourced from PubChem (CID 162476055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).