9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole

C67H51N5 — CID 176623186

About 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole

9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole (PubChem CID 176623186) has the molecular formula C67H51N5 and a molecular weight of 926.18 g/mol. Its IUPAC name is 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole
• PubChem CID: 176623186
• Molecular Formula: C67H51N5
• Molecular Weight: 926.18 g/mol
• Exact Mass: 925.41
• IUPAC Name: 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3ccccc3-n3c4ccccc4c4ccccc43)cc2-c2nc(-c3ccccc3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1
• InChI: InChI=1S/C67H51N5/c1-4-16-46(17-5-1)49-28-31-61-55(37-49)56-38-50(47-18-6-2-7-19-47)29-32-62(56)72(61)63-33-30-51(52-22-10-13-25-58(52)71-59-26-14-11-23-53(59)54-24-12-15-27-60(54)71)39-57(63)65-68-64(48-20-8-3-9-21-48)69-66(70-65)67-40-43-34-44(41-67)36-45(35-43)42-67/h1-33,37-39,43-45H,34-36,40-42H2
• InChIKey: JMGNDJLCGOTETR-UHFFFAOYSA-N
• XLogP: 16.87
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.18
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole?

The IUPAC name of 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole (CID 176623186) is 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole.

What is the SMILES notation for 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole?

The canonical SMILES for 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(-c3ccccc3-n3c4ccccc4c4ccccc43)cc2-c2nc(-c3ccccc3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1.

What is the InChIKey of 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole?

The InChIKey is JMGNDJLCGOTETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H51N5/c1-4-16-46(17-5-1)49-28-31-61-55(37-49)56-38-50(47-18-6-2-7-19-47)29-32-62(56)72(61)63-33-30-51(52-22-10-13-25-58(52)71-59-26-14-11-23-53(59)54-24-12-15-27-60(54)71)39-57(63)65-68-64(48-20-8-3-9-21-48)69-66(70-65)67-40-43-34-44(41-67)36-45(35-43)42-67/h1-33,37-39,43-45H,34-36,40-42H2.

What are the key properties of 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole?

9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole has a molecular weight of 926.18 g/mol, XLogP of 16.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-4-(2-carbazol-9-ylphenyl)phenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 176623186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).