2-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1,3]thiazolo[5,4-b]pyridine

C37H26N4S — CID 159691466

About 2-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1,3]thiazolo[5,4-b]pyridine

2-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 159691466) has the molecular formula C37H26N4S and a molecular weight of 558.71 g/mol. Its IUPAC name is 2-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: 2-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1,3]thiazolo[5,4-b]pyridine
• PubChem CID: 159691466
• Molecular Formula: C37H26N4S
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.19
• IUPAC Name: 2-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1,3]thiazolo[5,4-b]pyridine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5nc6cccnc6s5)cc4)n3)cc21
• InChI: InChI=1S/C37H26N4S/c1-37(2)29-12-7-6-11-27(29)28-19-18-26(21-30(28)37)33-22-32(23-9-4-3-5-10-23)39-34(40-33)24-14-16-25(17-15-24)35-41-31-13-8-20-38-36(31)42-35/h3-22H,1-2H3
• InChIKey: MWLVDAHMWMSIOT-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1,3]thiazolo[5,4-b]pyridine?

The IUPAC name of 2-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1,3]thiazolo[5,4-b]pyridine (CID 159691466) is 2-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1,3]thiazolo[5,4-b]pyridine.

What is the SMILES notation for 2-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1,3]thiazolo[5,4-b]pyridine?

The canonical SMILES for 2-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1,3]thiazolo[5,4-b]pyridine is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5nc6cccnc6s5)cc4)n3)cc21.

What is the InChIKey of 2-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1,3]thiazolo[5,4-b]pyridine?

The InChIKey is MWLVDAHMWMSIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N4S/c1-37(2)29-12-7-6-11-27(29)28-19-18-26(21-30(28)37)33-22-32(23-9-4-3-5-10-23)39-34(40-33)24-14-16-25(17-15-24)35-41-31-13-8-20-38-36(31)42-35/h3-22H,1-2H3.

What are the key properties of 2-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1,3]thiazolo[5,4-b]pyridine?

2-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 558.71 g/mol, XLogP of 9.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 159691466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).