12-(4-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[2,3-a]carbazole

C69H43N5 — CID 170255342

About 12-(4-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[2,3-a]carbazole

12-(4-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[2,3-a]carbazole (PubChem CID 170255342) has the molecular formula C69H43N5 and a molecular weight of 942.14 g/mol. Its IUPAC name is 12-(4-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-(4-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[2,3-a]carbazole
• PubChem CID: 170255342
• Molecular Formula: C69H43N5
• Molecular Weight: 942.14 g/mol
• Exact Mass: 941.35
• IUPAC Name: 12-(4-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[2,3-a]carbazole
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4c(-c5ccc6c7ccccc7c7ccccc7c6c5)cc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7cccc(-c8ccccc8)c7)n6)c5c43)cc2)cc1
• InChI: InChI=1S/C69H43N5/c1-4-19-44(20-5-1)46-35-38-51(39-36-46)73-63-34-17-15-32-58(63)64-59(49-37-40-56-54-29-11-10-27-52(54)53-28-12-13-30-55(53)60(56)42-49)43-61-57-31-14-16-33-62(57)74(65(61)66(64)73)69-71-67(47-23-8-3-9-24-47)70-68(72-69)50-26-18-25-48(41-50)45-21-6-2-7-22-45/h1-43H
• InChIKey: CWRKDBFRUSNHKD-UHFFFAOYSA-N
• XLogP: 17.86
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.14
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 12-(4-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[2,3-a]carbazole (CID 170255342) is 12-(4-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[2,3-a]carbazole.

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

The canonical SMILES for 12-(4-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[2,3-a]carbazole is c1ccc(-c2ccc(-n3c4ccccc4c4c(-c5ccc6c7ccccc7c7ccccc7c6c5)cc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7cccc(-c8ccccc8)c7)n6)c5c43)cc2)cc1.

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

The InChIKey is CWRKDBFRUSNHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H43N5/c1-4-19-44(20-5-1)46-35-38-51(39-36-46)73-63-34-17-15-32-58(63)64-59(49-37-40-56-54-29-11-10-27-52(54)53-28-12-13-30-55(53)60(56)42-49)43-61-57-31-14-16-33-62(57)74(65(61)66(64)73)69-71-67(47-23-8-3-9-24-47)70-68(72-69)50-26-18-25-48(41-50)45-21-6-2-7-22-45/h1-43H.

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

12-(4-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[2,3-a]carbazole has a molecular weight of 942.14 g/mol, XLogP of 17.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-phenylphenyl)-11-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-triphenylen-2-ylindolo[2,3-a]carbazole is sourced from PubChem (CID 170255342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).