4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine

C63H40N2S — CID 171585799

About 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine

4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine (PubChem CID 171585799) has the molecular formula C63H40N2S and a molecular weight of 857.09 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
• PubChem CID: 171585799
• Molecular Formula: C63H40N2S
• Molecular Weight: 857.09 g/mol
• Exact Mass: 856.29
• IUPAC Name: 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
• SMILES: c1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4cccc5ccccc45)c3)cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1
• InChI: InChI=1S/C63H40N2S/c1-4-18-42(19-5-1)62-64-58(44-31-33-53-52-26-12-14-29-56(52)63(57(53)39-44,48-21-6-2-7-22-48)49-23-8-3-9-24-49)40-59(65-62)47-36-45(35-46(37-47)51-28-16-20-41-17-10-11-25-50(41)51)43-32-34-61-55(38-43)54-27-13-15-30-60(54)66-61/h1-40H
• InChIKey: NOIXAFPJNMWCBP-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.09
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine?

The IUPAC name of 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine (CID 171585799) is 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine.

What is the SMILES notation for 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine?

The canonical SMILES for 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine is c1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4cccc5ccccc45)c3)cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1.

What is the InChIKey of 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine?

The InChIKey is NOIXAFPJNMWCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N2S/c1-4-18-42(19-5-1)62-64-58(44-31-33-53-52-26-12-14-29-56(52)63(57(53)39-44,48-21-6-2-7-22-48)49-23-8-3-9-24-49)40-59(65-62)47-36-45(35-46(37-47)51-28-16-20-41-17-10-11-25-50(41)51)43-32-34-61-55(38-43)54-27-13-15-30-60(54)66-61/h1-40H.

What are the key properties of 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine?

4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine has a molecular weight of 857.09 g/mol, XLogP of 16.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171585799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).