12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(9,9-dimethylfluoren-1-yl)indolo[2,3-a]carbazole

C48H33N5 — CID 162425093

About 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(9,9-dimethylfluoren-1-yl)indolo[2,3-a]carbazole

12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(9,9-dimethylfluoren-1-yl)indolo[2,3-a]carbazole (PubChem CID 162425093) has the molecular formula C48H33N5 and a molecular weight of 689.89 g/mol. Its IUPAC name is 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(9,9-dimethylfluoren-1-yl)indolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(9,9-dimethylfluoren-1-yl)indolo[2,3-a]carbazole
• PubChem CID: 162425093
• Molecular Formula: C48H33N5
• Molecular Weight: 689.89 g/mol
• Exact Mass: 689.34
• IUPAC Name: 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(9,9-dimethylfluoren-1-yl)indolo[2,3-a]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc7c6C(C)(C)c6ccccc6-7)c5c43)n2)c([2H])c1[2H]
• InChI: InChI=1S/C48H33N5/c1-48(2)38-24-12-9-20-32(38)35-23-15-27-41(42(35)48)52-39-25-13-10-21-33(39)36-28-29-37-34-22-11-14-26-40(34)53(44(37)43(36)52)47-50-45(30-16-5-3-6-17-30)49-46(51-47)31-18-7-4-8-19-31/h3-29H,1-2H3/i3D,4D,5D,6D,7D,8D,16D,17D,18D,19D
• InChIKey: KFRAMCSJQDYYQN-XABCHSOKSA-N
• XLogP: 11.71
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.89
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(9,9-dimethylfluoren-1-yl)indolo[2,3-a]carbazole (CID 162425093) is 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(9,9-dimethylfluoren-1-yl)indolo[2,3-a]carbazole.

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

The canonical SMILES for 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(9,9-dimethylfluoren-1-yl)indolo[2,3-a]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc7c6C(C)(C)c6ccccc6-7)c5c43)n2)c([2H])c1[2H].

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

The InChIKey is KFRAMCSJQDYYQN-XABCHSOKSA-N. The full InChI is InChI=1S/C48H33N5/c1-48(2)38-24-12-9-20-32(38)35-23-15-27-41(42(35)48)52-39-25-13-10-21-33(39)36-28-29-37-34-22-11-14-26-40(34)53(44(37)43(36)52)47-50-45(30-16-5-3-6-17-30)49-46(51-47)31-18-7-4-8-19-31/h3-29H,1-2H3/i3D,4D,5D,6D,7D,8D,16D,17D,18D,19D.

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

12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(9,9-dimethylfluoren-1-yl)indolo[2,3-a]carbazole has a molecular weight of 689.89 g/mol, XLogP of 11.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(9,9-dimethylfluoren-1-yl)indolo[2,3-a]carbazole is sourced from PubChem (CID 162425093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).