11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole

C78H48N8S2 — CID 158472605

About 11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole

11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 158472605) has the molecular formula C78H48N8S2 and a molecular weight of 1176.52 g/mol. Its IUPAC name is 11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole
• PubChem CID: 158472605
• Molecular Formula: C78H48N8S2
• Molecular Weight: 1176.52 g/mol
• Exact Mass: 1175.44
• IUPAC Name: 11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)n2)c([2H])c1[2H]
• InChI: InChI=1S/2C39H24N4S/c2*1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-24-36-32(23-34(31)43)30-16-8-10-18-35(30)44-36/h2*1-24H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D;1D,3D,4D,11D,12D
• InChIKey: HGNNFTCNFUWMCB-FBHITKEHSA-N
• XLogP: 20.68
• TPSA: 87.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1176.52
LogP ≤ 5	20.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole?

The IUPAC name of 11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole (CID 158472605) is 11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole.

What is the SMILES notation for 11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole?

The canonical SMILES for 11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)n2)c([2H])c1[2H].

What is the InChIKey of 11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole?

The InChIKey is HGNNFTCNFUWMCB-FBHITKEHSA-N. The full InChI is InChI=1S/2C39H24N4S/c2*1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-24-36-32(23-34(31)43)30-16-8-10-18-35(30)44-36/h2*1-24H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D;1D,3D,4D,11D,12D.

What are the key properties of 11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole?

11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 1176.52 g/mol, XLogP of 20.68, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 158472605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).