11-[4-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-12,13-dihydronaphtho[2,1-a]carbazole

C56H38N4S — CID 167289304

About 11-[4-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-12,13-dihydronaphtho[2,1-a]carbazole

11-[4-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-12,13-dihydronaphtho[2,1-a]carbazole (PubChem CID 167289304) has the molecular formula C56H38N4S and a molecular weight of 799.02 g/mol. Its IUPAC name is 11-[4-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-12,13-dihydronaphtho[2,1-a]carbazole.

Molecular Properties

• Compound Name: 11-[4-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-12,13-dihydronaphtho[2,1-a]carbazole
• PubChem CID: 167289304
• Molecular Formula: C56H38N4S
• Molecular Weight: 799.02 g/mol
• Exact Mass: 798.28
• IUPAC Name: 11-[4-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-12,13-dihydronaphtho[2,1-a]carbazole
• SMILES: CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c(c54)C(c4ccccc4)Cc4ccccc4-6)n3)ccc2-c2ccc3sc4ccccc4c3c21
• InChI: InChI=1S/C56H38N4S/c1-56(2)45-32-36(25-26-38(45)41-29-30-48-50(51(41)56)43-22-12-14-24-47(43)61-48)54-57-53(34-17-7-4-8-18-34)58-55(59-54)60-46-23-13-11-21-39(46)42-28-27-40-37-20-10-9-19-35(37)31-44(49(40)52(42)60)33-15-5-3-6-16-33/h3-30,32,44H,31H2,1-2H3
• InChIKey: ZKIPTYOLBVFUJV-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.02
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-[4-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-12,13-dihydronaphtho[2,1-a]carbazole?

The IUPAC name of 11-[4-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-12,13-dihydronaphtho[2,1-a]carbazole (CID 167289304) is 11-[4-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-12,13-dihydronaphtho[2,1-a]carbazole.

What is the SMILES notation for 11-[4-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-12,13-dihydronaphtho[2,1-a]carbazole?

The canonical SMILES for 11-[4-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-12,13-dihydronaphtho[2,1-a]carbazole is CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c(c54)C(c4ccccc4)Cc4ccccc4-6)n3)ccc2-c2ccc3sc4ccccc4c3c21.

What is the InChIKey of 11-[4-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-12,13-dihydronaphtho[2,1-a]carbazole?

The InChIKey is ZKIPTYOLBVFUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4S/c1-56(2)45-32-36(25-26-38(45)41-29-30-48-50(51(41)56)43-22-12-14-24-47(43)61-48)54-57-53(34-17-7-4-8-18-34)58-55(59-54)60-46-23-13-11-21-39(46)42-28-27-40-37-20-10-9-19-35(37)31-44(49(40)52(42)60)33-15-5-3-6-16-33/h3-30,32,44H,31H2,1-2H3.

What are the key properties of 11-[4-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-12,13-dihydronaphtho[2,1-a]carbazole?

11-[4-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-12,13-dihydronaphtho[2,1-a]carbazole has a molecular weight of 799.02 g/mol, XLogP of 14.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-12,13-dihydronaphtho[2,1-a]carbazole is sourced from PubChem (CID 167289304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).