12-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(2,3-diphenylphenyl)indolo[2,3-a]carbazole

C61H47N5 — CID 170291231

About 12-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(2,3-diphenylphenyl)indolo[2,3-a]carbazole

12-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(2,3-diphenylphenyl)indolo[2,3-a]carbazole (PubChem CID 170291231) has the molecular formula C61H47N5 and a molecular weight of 850.08 g/mol. Its IUPAC name is 12-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(2,3-diphenylphenyl)indolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(2,3-diphenylphenyl)indolo[2,3-a]carbazole
• PubChem CID: 170291231
• Molecular Formula: C61H47N5
• Molecular Weight: 850.08 g/mol
• Exact Mass: 849.38
• IUPAC Name: 12-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(2,3-diphenylphenyl)indolo[2,3-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-c7ccccc7)c6-c6ccccc6)c5c43)n2)cc1
• InChI: InChI=1S/C61H47N5/c1-4-15-42(16-5-1)47-23-14-26-54(55(47)43-17-6-2-7-18-43)65-52-24-12-10-21-48(52)50-31-32-51-49-22-11-13-25-53(49)66(57(51)56(50)65)60-63-58(44-19-8-3-9-20-44)62-59(64-60)45-27-29-46(30-28-45)61-36-39-33-40(37-61)35-41(34-39)38-61/h1-32,39-41H,33-38H2
• InChIKey: FJIZMZKPBAEEFZ-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.08
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(2,3-diphenylphenyl)indolo[2,3-a]carbazole?

The IUPAC name of 12-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(2,3-diphenylphenyl)indolo[2,3-a]carbazole (CID 170291231) is 12-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(2,3-diphenylphenyl)indolo[2,3-a]carbazole.

What is the SMILES notation for 12-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(2,3-diphenylphenyl)indolo[2,3-a]carbazole?

The canonical SMILES for 12-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(2,3-diphenylphenyl)indolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-c7ccccc7)c6-c6ccccc6)c5c43)n2)cc1.

What is the InChIKey of 12-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(2,3-diphenylphenyl)indolo[2,3-a]carbazole?

The InChIKey is FJIZMZKPBAEEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47N5/c1-4-15-42(16-5-1)47-23-14-26-54(55(47)43-17-6-2-7-18-43)65-52-24-12-10-21-48(52)50-31-32-51-49-22-11-13-25-53(49)66(57(51)56(50)65)60-63-58(44-19-8-3-9-20-44)62-59(64-60)45-27-29-46(30-28-45)61-36-39-33-40(37-61)35-41(34-39)38-61/h1-32,39-41H,33-38H2.

What are the key properties of 12-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(2,3-diphenylphenyl)indolo[2,3-a]carbazole?

12-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(2,3-diphenylphenyl)indolo[2,3-a]carbazole has a molecular weight of 850.08 g/mol, XLogP of 15.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-(1-adamantyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-(2,3-diphenylphenyl)indolo[2,3-a]carbazole is sourced from PubChem (CID 170291231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).