9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole

C59H49N5O — CID 162696222

About 9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole

9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole (PubChem CID 162696222) has the molecular formula C59H49N5O and a molecular weight of 844.07 g/mol. Its IUPAC name is 9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole.

Molecular Properties

• Compound Name: 9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole
• PubChem CID: 162696222
• Molecular Formula: C59H49N5O
• Molecular Weight: 844.07 g/mol
• Exact Mass: 843.39
• IUPAC Name: 9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole
• SMILES: Cn1c2ccccc2c2cc(N3CN(c4ccccc4)c4ccccc43)cc(Oc3ccc4c5ccccc5n(-c5cc(C6(c7ccccc7)C7CC8CC(C7)CC6C8)ccn5)c4c3)c21
• InChI: InChI=1S/C59H49N5O/c1-61-51-20-10-8-19-48(51)50-34-45(63-37-62(44-16-6-3-7-17-44)53-22-12-13-23-54(53)63)35-56(58(50)61)65-46-24-25-49-47-18-9-11-21-52(47)64(55(49)36-46)57-33-41(26-27-60-57)59(40-14-4-2-5-15-40)42-29-38-28-39(31-42)32-43(59)30-38/h2-27,33-36,38-39,42-43H,28-32,37H2,1H3
• InChIKey: ZXHSDGGNASIDJE-UHFFFAOYSA-N
• XLogP: 14.61
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.07
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole?

The IUPAC name of 9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole (CID 162696222) is 9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole.

What is the SMILES notation for 9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole?

The canonical SMILES for 9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole is Cn1c2ccccc2c2cc(N3CN(c4ccccc4)c4ccccc43)cc(Oc3ccc4c5ccccc5n(-c5cc(C6(c7ccccc7)C7CC8CC(C7)CC6C8)ccn5)c4c3)c21.

What is the InChIKey of 9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole?

The InChIKey is ZXHSDGGNASIDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H49N5O/c1-61-51-20-10-8-19-48(51)50-34-45(63-37-62(44-16-6-3-7-17-44)53-22-12-13-23-54(53)63)35-56(58(50)61)65-46-24-25-49-47-18-9-11-21-52(47)64(55(49)36-46)57-33-41(26-27-60-57)59(40-14-4-2-5-15-40)42-29-38-28-39(31-42)32-43(59)30-38/h2-27,33-36,38-39,42-43H,28-32,37H2,1H3.

What are the key properties of 9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole?

9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole has a molecular weight of 844.07 g/mol, XLogP of 14.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole is sourced from PubChem (CID 162696222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).