12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole

C48H32N4S — CID 165165943

About 12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole

12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole (PubChem CID 165165943) has the molecular formula C48H32N4S and a molecular weight of 706.94 g/mol. Its IUPAC name is 12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole.

Molecular Properties

• Compound Name: 12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole
• PubChem CID: 165165943
• Molecular Formula: C48H32N4S
• Molecular Weight: 706.94 g/mol
• Exact Mass: 706.30
• IUPAC Name: 12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)sc3cccc(-n5c6ccccc6c6ccc7c(c65)-c5ccccc5C7(C)C)c34)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C48H32N4S/c1-48(2)36-20-11-9-19-34(36)42-37(48)27-26-33-32-18-10-12-21-38(32)52(44(33)42)39-22-13-23-40-43(39)35-25-24-31(28-41(35)53-40)47-50-45(29-14-5-3-6-15-29)49-46(51-47)30-16-7-4-8-17-30/h3-28H,1-2H3/i3D,4D,5D,6D,7D,8D,14D,15D,16D,17D
• InChIKey: UCQDNPKSODDSCI-ZBXCMJELSA-N
• XLogP: 12.64
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.94
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole?

The IUPAC name of 12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole (CID 165165943) is 12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole.

What is the SMILES notation for 12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole?

The canonical SMILES for 12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)sc3cccc(-n5c6ccccc6c6ccc7c(c65)-c5ccccc5C7(C)C)c34)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].

What is the InChIKey of 12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole?

The InChIKey is UCQDNPKSODDSCI-ZBXCMJELSA-N. The full InChI is InChI=1S/C48H32N4S/c1-48(2)36-20-11-9-19-34(36)42-37(48)27-26-33-32-18-10-12-21-38(32)52(44(33)42)39-22-13-23-40-43(39)35-25-24-31(28-41(35)53-40)47-50-45(29-14-5-3-6-15-29)49-46(51-47)30-16-7-4-8-17-30/h3-28H,1-2H3/i3D,4D,5D,6D,7D,8D,14D,15D,16D,17D.

What are the key properties of 12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole?

12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole has a molecular weight of 706.94 g/mol, XLogP of 12.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[1,2-a]carbazole is sourced from PubChem (CID 165165943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).