7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole

C39H24N4S — CID 157289534

About 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole

7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 157289534) has the molecular formula C39H24N4S and a molecular weight of 590.78 g/mol. Its IUPAC name is 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
• PubChem CID: 157289534
• Molecular Formula: C39H24N4S
• Molecular Weight: 590.78 g/mol
• Exact Mass: 590.23
• IUPAC Name: 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C39H24N4S/c1-3-11-25(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)31-23-32-30-16-8-10-18-35(30)44-36(32)24-34(31)43/h1-24H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D
• InChIKey: BMQUSHAUSOMWAQ-IGSHGBDJSA-N
• XLogP: 10.34
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.78
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole?

The IUPAC name of 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole (CID 157289534) is 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole.

What is the SMILES notation for 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole?

The canonical SMILES for 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)sc4ccccc46)cc3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].

What is the InChIKey of 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole?

The InChIKey is BMQUSHAUSOMWAQ-IGSHGBDJSA-N. The full InChI is InChI=1S/C39H24N4S/c1-3-11-25(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)31-23-32-30-16-8-10-18-35(30)44-36(32)24-34(31)43/h1-24H/i1D,2D,3D,4D,5D,6D,11D,12D,13D,14D.

What are the key properties of 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole?

7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 590.78 g/mol, XLogP of 10.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 157289534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).