N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline

C58H57N5O — CID 162696296

About N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline

N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline (PubChem CID 162696296) has the molecular formula C58H57N5O and a molecular weight of 840.13 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline
• PubChem CID: 162696296
• Molecular Formula: C58H57N5O
• Molecular Weight: 840.13 g/mol
• Exact Mass: 839.46
• IUPAC Name: N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline
• SMILES: Cc1cc(C)c(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C6(c7ccc(N(C)C)cc7)C7CC8CC(C7)CC6C8)ccn5)c4c3)cc(N3CN(C)c4ccccc43)c2)c(C)c1
• InChI: InChI=1S/C58H57N5O/c1-36-23-37(2)57(38(3)24-36)41-30-47(62-35-61(6)53-13-9-10-14-54(53)62)33-49(31-41)64-48-19-20-51-50-11-7-8-12-52(50)63(55(51)34-48)56-32-43(21-22-59-56)58(42-15-17-46(18-16-42)60(4)5)44-26-39-25-40(28-44)29-45(58)27-39/h7-24,30-34,39-40,44-45H,25-29,35H2,1-6H3
• InChIKey: PNSUGPATHCSMFI-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 36.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.13
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline?

The IUPAC name of N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline (CID 162696296) is N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline.

What is the SMILES notation for N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline?

The canonical SMILES for N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline is Cc1cc(C)c(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C6(c7ccc(N(C)C)cc7)C7CC8CC(C7)CC6C8)ccn5)c4c3)cc(N3CN(C)c4ccccc43)c2)c(C)c1.

What is the InChIKey of N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline?

The InChIKey is PNSUGPATHCSMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H57N5O/c1-36-23-37(2)57(38(3)24-36)41-30-47(62-35-61(6)53-13-9-10-14-54(53)62)33-49(31-41)64-48-19-20-51-50-11-7-8-12-52(50)63(55(51)34-48)56-32-43(21-22-59-56)58(42-15-17-46(18-16-42)60(4)5)44-26-39-25-40(28-44)29-45(58)27-39/h7-24,30-34,39-40,44-45H,25-29,35H2,1-6H3.

What are the key properties of N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline?

N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline has a molecular weight of 840.13 g/mol, XLogP of 13.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline is sourced from PubChem (CID 162696296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).