2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole

C61H40N6O — CID 166583062

About 2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole

2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole (PubChem CID 166583062) has the molecular formula C61H40N6O and a molecular weight of 873.03 g/mol. Its IUPAC name is 2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole
• PubChem CID: 166583062
• Molecular Formula: C61H40N6O
• Molecular Weight: 873.03 g/mol
• Exact Mass: 872.33
• IUPAC Name: 2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole
• SMILES: CC1(C)c2ccccc2-c2cc(-c3ccc(-c4nc5cccc(-n6c7ccccc7c7ccc8c9ccccc9n(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8c76)c5o4)cc3)ccc21
• InChI: InChI=1S/C61H40N6O/c1-61(2)48-23-12-9-20-42(48)47-36-41(32-35-49(47)61)37-28-30-40(31-29-37)59-62-50-24-15-27-53(56(50)68-59)66-51-25-13-10-21-43(51)45-33-34-46-44-22-11-14-26-52(44)67(55(46)54(45)66)60-64-57(38-16-5-3-6-17-38)63-58(65-60)39-18-7-4-8-19-39/h3-36H,1-2H3
• InChIKey: HGIKRVBKRGSXBG-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 74.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.03
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole?

The IUPAC name of 2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole (CID 166583062) is 2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole is CC1(C)c2ccccc2-c2cc(-c3ccc(-c4nc5cccc(-n6c7ccccc7c7ccc8c9ccccc9n(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8c76)c5o4)cc3)ccc21.

What is the InChIKey of 2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole?

The InChIKey is HGIKRVBKRGSXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40N6O/c1-61(2)48-23-12-9-20-42(48)47-36-41(32-35-49(47)61)37-28-30-40(31-29-37)59-62-50-24-15-27-53(56(50)68-59)66-51-25-13-10-21-43(51)45-33-34-46-44-22-11-14-26-52(44)67(55(46)54(45)66)60-64-57(38-16-5-3-6-17-38)63-58(65-60)39-18-7-4-8-19-39/h3-36H,1-2H3.

What are the key properties of 2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole?

2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole has a molecular weight of 873.03 g/mol, XLogP of 15.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole is sourced from PubChem (CID 166583062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).