6-[3-(1,2-dihydrodibenzofuran-2-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline

C55H35N3OS — CID 129086297

About 6-[3-(1,2-dihydrodibenzofuran-2-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline

6-[3-(1,2-dihydrodibenzofuran-2-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline (PubChem CID 129086297) has the molecular formula C55H35N3OS and a molecular weight of 785.97 g/mol. Its IUPAC name is 6-[3-(1,2-dihydrodibenzofuran-2-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

• Compound Name: 6-[3-(1,2-dihydrodibenzofuran-2-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
• PubChem CID: 129086297
• Molecular Formula: C55H35N3OS
• Molecular Weight: 785.97 g/mol
• Exact Mass: 785.25
• IUPAC Name: 6-[3-(1,2-dihydrodibenzofuran-2-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
• SMILES: C1=CC(c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cc(-c3nc4ccccc4c4sc5ccccc5c34)c2)Cc2c1oc1ccccc21
• InChI: InChI=1S/C55H35N3OS/c1-3-13-34(14-4-1)35-23-25-36(26-24-35)47-33-48(58-55(57-47)37-15-5-2-6-16-37)40-29-39(38-27-28-50-45(32-38)42-17-8-11-21-49(42)59-50)30-41(31-40)53-52-44-19-9-12-22-51(44)60-54(52)43-18-7-10-20-46(43)56-53/h1-31,33,38H,32H2
• InChIKey: DDPCMASAMWYRFL-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.97
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,2-dihydrodibenzofuran-2-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline?

The IUPAC name of 6-[3-(1,2-dihydrodibenzofuran-2-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline (CID 129086297) is 6-[3-(1,2-dihydrodibenzofuran-2-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline.

What is the SMILES notation for 6-[3-(1,2-dihydrodibenzofuran-2-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline?

The canonical SMILES for 6-[3-(1,2-dihydrodibenzofuran-2-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline is C1=CC(c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)cc(-c3nc4ccccc4c4sc5ccccc5c34)c2)Cc2c1oc1ccccc21.

What is the InChIKey of 6-[3-(1,2-dihydrodibenzofuran-2-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline?

The InChIKey is DDPCMASAMWYRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3OS/c1-3-13-34(14-4-1)35-23-25-36(26-24-35)47-33-48(58-55(57-47)37-15-5-2-6-16-37)40-29-39(38-27-28-50-45(32-38)42-17-8-11-21-49(42)59-50)30-41(31-40)53-52-44-19-9-12-22-51(44)60-54(52)43-18-7-10-20-46(43)56-53/h1-31,33,38H,32H2.

What are the key properties of 6-[3-(1,2-dihydrodibenzofuran-2-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline?

6-[3-(1,2-dihydrodibenzofuran-2-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 785.97 g/mol, XLogP of 14.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(1,2-dihydrodibenzofuran-2-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 129086297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).