12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazole

C63H40N6 — CID 168729522

About 12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazole

12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazole (PubChem CID 168729522) has the molecular formula C63H40N6 and a molecular weight of 881.06 g/mol. Its IUPAC name is 12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazole
• PubChem CID: 168729522
• Molecular Formula: C63H40N6
• Molecular Weight: 881.06 g/mol
• Exact Mass: 880.33
• IUPAC Name: 12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)n3)cc2)cc1
• InChI: InChI=1S/C63H40N6/c1-4-16-41(17-5-1)43-28-32-45(33-29-43)61-64-62(46-34-30-44(31-35-46)42-18-6-2-7-19-42)66-63(65-61)69-58-39-36-48(67-55-25-13-10-22-49(55)50-23-11-14-26-56(50)67)40-54(58)53-38-37-52-51-24-12-15-27-57(51)68(59(52)60(53)69)47-20-8-3-9-21-47/h1-40H
• InChIKey: JROFMMNIWKTLIY-UHFFFAOYSA-N
• XLogP: 15.83
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.06
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazole?

The IUPAC name of 12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazole (CID 168729522) is 12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazole.

What is the SMILES notation for 12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazole?

The canonical SMILES for 12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazole is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)n3)cc2)cc1.

What is the InChIKey of 12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazole?

The InChIKey is JROFMMNIWKTLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N6/c1-4-16-41(17-5-1)43-28-32-45(33-29-43)61-64-62(46-34-30-44(31-35-46)42-18-6-2-7-19-42)66-63(65-61)69-58-39-36-48(67-55-25-13-10-22-49(55)50-23-11-14-26-56(50)67)40-54(58)53-38-37-52-51-24-12-15-27-57(51)68(59(52)60(53)69)47-20-8-3-9-21-47/h1-40H.

What are the key properties of 12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazole?

12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazole has a molecular weight of 881.06 g/mol, XLogP of 15.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 168729522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).