2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine

C54H37N3S — CID 155002467

About 2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine

2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine (PubChem CID 155002467) has the molecular formula C54H37N3S and a molecular weight of 759.98 g/mol. Its IUPAC name is 2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 155002467
• Molecular Formula: C54H37N3S
• Molecular Weight: 759.98 g/mol
• Exact Mass: 759.27
• IUPAC Name: 2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4cc(-c6ccc7c(c6)-c6ccccc6C6C=CC=CC76)ccc45)n3)cc21
• InChI: InChI=1S/C54H37N3S/c1-54(2)47-19-11-10-18-42(47)43-25-22-35(29-48(43)54)52-55-51(32-12-4-3-5-13-32)56-53(57-52)36-23-27-45-44-26-21-34(30-49(44)58-50(45)31-36)33-20-24-41-39-16-7-6-14-37(39)38-15-8-9-17-40(38)46(41)28-33/h3-31,37,39H,1-2H3
• InChIKey: SZEPRKFYORJVPU-UHFFFAOYSA-N
• XLogP: 14.19
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.98
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine (CID 155002467) is 2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4cc(-c6ccc7c(c6)-c6ccccc6C6C=CC=CC76)ccc45)n3)cc21.

What is the InChIKey of 2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine?

The InChIKey is SZEPRKFYORJVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3S/c1-54(2)47-19-11-10-18-42(47)43-25-22-35(29-48(43)54)52-55-51(32-12-4-3-5-13-32)56-53(57-52)36-23-27-45-44-26-21-34(30-49(44)58-50(45)31-36)33-20-24-41-39-16-7-6-14-37(39)38-15-8-9-17-40(38)46(41)28-33/h3-31,37,39H,1-2H3.

What are the key properties of 2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine?

2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 759.98 g/mol, XLogP of 14.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 155002467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).