5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline

C46H31N3S — CID 163553060

About 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline

5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline (PubChem CID 163553060) has the molecular formula C46H31N3S and a molecular weight of 657.84 g/mol. Its IUPAC name is 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline.

Molecular Properties

• Compound Name: 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
• PubChem CID: 163553060
• Molecular Formula: C46H31N3S
• Molecular Weight: 657.84 g/mol
• Exact Mass: 657.22
• IUPAC Name: 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5nc6sc7ccccc7c6c6ccccc56)cc4)n3)cc21
• InChI: InChI=1S/C46H31N3S/c1-46(2)37-18-10-8-14-32(37)33-25-24-31(26-38(33)46)40-27-39(28-12-4-3-5-13-28)47-44(48-40)30-22-20-29(21-23-30)43-35-16-7-6-15-34(35)42-36-17-9-11-19-41(36)50-45(42)49-43/h3-27H,1-2H3
• InChIKey: FKRQDPONBKPSJF-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.84
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline (CID 163553060) is 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline.

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

The canonical SMILES for 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5nc6sc7ccccc7c6c6ccccc56)cc4)n3)cc21.

What is the InChIKey of 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline?

The InChIKey is FKRQDPONBKPSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3S/c1-46(2)37-18-10-8-14-32(37)33-25-24-31(26-38(33)46)40-27-39(28-12-4-3-5-13-28)47-44(48-40)30-22-20-29(21-23-30)43-35-16-7-6-15-34(35)42-36-17-9-11-19-41(36)50-45(42)49-43/h3-27H,1-2H3.

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

5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline has a molecular weight of 657.84 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline is sourced from PubChem (CID 163553060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).