4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine

C58H38N2S — CID 171602791

About 4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine

4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine (PubChem CID 171602791) has the molecular formula C58H38N2S and a molecular weight of 795.02 g/mol. Its IUPAC name is 4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
• PubChem CID: 171602791
• Molecular Formula: C58H38N2S
• Molecular Weight: 795.02 g/mol
• Exact Mass: 794.28
• IUPAC Name: 4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
• SMILES: CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc6cc(-c7ccc8sc9ccccc9c8c7)ccc6c5)cc4)nc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C58H38N2S/c1-58(46-14-6-3-7-15-46)51-18-10-8-16-47(51)48-30-28-45(35-52(48)58)54-36-53(59-57(60-54)39-12-4-2-5-13-39)38-22-20-37(21-23-38)40-24-25-42-33-43(27-26-41(42)32-40)44-29-31-56-50(34-44)49-17-9-11-19-55(49)61-56/h2-36H,1H3
• InChIKey: KEHCIYABOMXDHK-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.02
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?

The IUPAC name of 4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine (CID 171602791) is 4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine.

What is the SMILES notation for 4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?

The canonical SMILES for 4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc6cc(-c7ccc8sc9ccccc9c8c7)ccc6c5)cc4)nc(-c4ccccc4)n3)cc21.

What is the InChIKey of 4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?

The InChIKey is KEHCIYABOMXDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2S/c1-58(46-14-6-3-7-15-46)51-18-10-8-16-47(51)48-30-28-45(35-52(48)58)54-36-53(59-57(60-54)39-12-4-2-5-13-39)38-22-20-37(21-23-38)40-24-25-42-33-43(27-26-41(42)32-40)44-29-31-56-50(34-44)49-17-9-11-19-55(49)61-56/h2-36H,1H3.

What are the key properties of 4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?

4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine has a molecular weight of 795.02 g/mol, XLogP of 15.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171602791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).