9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-phenanthren-2-yldibenzothiophen-2-yl]carbazole

C53H32N4S — CID 162780697

About 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-phenanthren-2-yldibenzothiophen-2-yl]carbazole

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-phenanthren-2-yldibenzothiophen-2-yl]carbazole (PubChem CID 162780697) has the molecular formula C53H32N4S and a molecular weight of 761.96 g/mol. Its IUPAC name is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-phenanthren-2-yldibenzothiophen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-phenanthren-2-yldibenzothiophen-2-yl]carbazole
• PubChem CID: 162780697
• Molecular Formula: C53H32N4S
• Molecular Weight: 761.96 g/mol
• Exact Mass: 761.27
• IUPAC Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-phenanthren-2-yldibenzothiophen-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3cc(-c5ccc6c(ccc7ccccc76)c5)ccc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C53H32N4S/c1-3-14-34(15-4-1)51-54-52(35-16-5-2-6-17-35)56-53(55-51)46-32-39(57-47-21-11-9-19-42(47)43-20-10-12-22-48(43)57)31-45-44-28-26-37(30-49(44)58-50(45)46)36-25-27-41-38(29-36)24-23-33-13-7-8-18-40(33)41/h1-32H/i1D,3D,4D,14D,15D
• InChIKey: AJRPRKMEIUTAAT-PHQJSJDESA-N
• XLogP: 14.31
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.96
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-phenanthren-2-yldibenzothiophen-2-yl]carbazole?

The IUPAC name of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-phenanthren-2-yldibenzothiophen-2-yl]carbazole (CID 162780697) is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-phenanthren-2-yldibenzothiophen-2-yl]carbazole.

What is the SMILES notation for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-phenanthren-2-yldibenzothiophen-2-yl]carbazole?

The canonical SMILES for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-phenanthren-2-yldibenzothiophen-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3cc(-c5ccc6c(ccc7ccccc76)c5)ccc34)n2)c([2H])c1[2H].

What is the InChIKey of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-phenanthren-2-yldibenzothiophen-2-yl]carbazole?

The InChIKey is AJRPRKMEIUTAAT-PHQJSJDESA-N. The full InChI is InChI=1S/C53H32N4S/c1-3-14-34(15-4-1)51-54-52(35-16-5-2-6-17-35)56-53(55-51)46-32-39(57-47-21-11-9-19-42(47)43-20-10-12-22-48(43)57)31-45-44-28-26-37(30-49(44)58-50(45)46)36-25-27-41-38(29-36)24-23-33-13-7-8-18-40(33)41/h1-32H/i1D,3D,4D,14D,15D.

What are the key properties of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-phenanthren-2-yldibenzothiophen-2-yl]carbazole?

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-phenanthren-2-yldibenzothiophen-2-yl]carbazole has a molecular weight of 761.96 g/mol, XLogP of 14.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-phenanthren-2-yldibenzothiophen-2-yl]carbazole is sourced from PubChem (CID 162780697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).