12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole

C77H53N5 — CID 168842681

About 12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole

12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole (PubChem CID 168842681) has the molecular formula C77H53N5 and a molecular weight of 1048.31 g/mol. Its IUPAC name is 12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
• PubChem CID: 168842681
• Molecular Formula: C77H53N5
• Molecular Weight: 1048.31 g/mol
• Exact Mass: 1047.43
• IUPAC Name: 12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole
• SMILES: c1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4nc(-c5cccc(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)nc(-c5cccc(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)n4)c23)cc1
• InChI: InChI=1S/C77H53N5/c1-8-30-56(31-9-1)76(57-32-10-2-11-33-57,58-34-12-3-13-35-58)62-42-26-28-54(52-62)73-78-74(55-29-27-43-63(53-55)77(59-36-14-4-15-37-59,60-38-16-5-17-39-60)61-40-18-6-19-41-61)80-75(79-73)82-68-48-24-22-46-65(68)66-50-51-70-71(72(66)82)67-47-23-25-49-69(67)81(70)64-44-20-7-21-45-64/h1-53H
• InChIKey: JXAMNRNTDSZIND-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.31
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole?

The IUPAC name of 12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole (CID 168842681) is 12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole.

What is the SMILES notation for 12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole?

The canonical SMILES for 12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole is c1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4nc(-c5cccc(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)nc(-c5cccc(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)n4)c23)cc1.

What is the InChIKey of 12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole?

The InChIKey is JXAMNRNTDSZIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H53N5/c1-8-30-56(31-9-1)76(57-32-10-2-11-33-57,58-34-12-3-13-35-58)62-42-26-28-54(52-62)73-78-74(55-29-27-43-63(53-55)77(59-36-14-4-15-37-59,60-38-16-5-17-39-60)61-40-18-6-19-41-61)80-75(79-73)82-68-48-24-22-46-65(68)66-50-51-70-71(72(66)82)67-47-23-25-49-69(67)81(70)64-44-20-7-21-45-64/h1-53H.

What are the key properties of 12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole?

12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole has a molecular weight of 1048.31 g/mol, XLogP of 18.17, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4,6-bis(3-tritylphenyl)-1,3,5-triazin-2-yl]-5-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 168842681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).