2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine

C48H31N3S — CID 146183519

About 2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine

2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine (PubChem CID 146183519) has the molecular formula C48H31N3S and a molecular weight of 681.86 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 146183519
• Molecular Formula: C48H31N3S
• Molecular Weight: 681.86 g/mol
• Exact Mass: 681.22
• IUPAC Name: 2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cc5ccccc5s4)cc3)nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1
• InChI: InChI=1S/C48H31N3S/c1-4-14-33(15-5-1)45-49-46(34-26-24-32(25-27-34)44-31-35-16-10-13-23-43(35)52-44)51-47(50-45)36-28-29-40-39-21-11-12-22-41(39)48(42(40)30-36,37-17-6-2-7-18-37)38-19-8-3-9-20-38/h1-31H
• InChIKey: AMBIWWZTOVSZBY-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.86
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine (CID 146183519) is 2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cc5ccccc5s4)cc3)nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1.

What is the InChIKey of 2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine?

The InChIKey is AMBIWWZTOVSZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3S/c1-4-14-33(15-5-1)45-49-46(34-26-24-32(25-27-34)44-31-35-16-10-13-23-43(35)52-44)51-47(50-45)36-28-29-40-39-21-11-12-22-41(39)48(42(40)30-36,37-17-6-2-7-18-37)38-19-8-3-9-20-38/h1-31H.

What are the key properties of 2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine?

2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 681.86 g/mol, XLogP of 12.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-benzothiophen-2-yl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 146183519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).