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

C48H33N5 — CID 162425061

About 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(9,9-dimethylfluoren-2-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-2-yl)indolo[2,3-a]carbazole (PubChem CID 162425061) 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-2-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-2-yl)indolo[2,3-a]carbazole
• PubChem CID: 162425061
• 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-2-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(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c5c43)n2)c([2H])c1[2H]
• InChI: InChI=1S/C48H33N5/c1-48(2)39-22-12-9-19-33(39)34-26-25-32(29-40(34)48)52-41-23-13-10-20-35(41)37-27-28-38-36-21-11-14-24-42(36)53(44(38)43(37)52)47-50-45(30-15-5-3-6-16-30)49-46(51-47)31-17-7-4-8-18-31/h3-29H,1-2H3/i3D,4D,5D,6D,7D,8D,15D,16D,17D,18D
• InChIKey: BXXAWMCALPVNEG-DURQZGORSA-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-2-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-2-yl)indolo[2,3-a]carbazole (CID 162425061) is 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(9,9-dimethylfluoren-2-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-2-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-2-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(-c6ccc7c(c6)C(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-2-yl)indolo[2,3-a]carbazole?

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

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-2-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-2-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-2-yl)indolo[2,3-a]carbazole is sourced from PubChem (CID 162425061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).