6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline

C47H29N3S — CID 146497934

About 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline

6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline (PubChem CID 146497934) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

• Compound Name: 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
• PubChem CID: 146497934
• Molecular Formula: C47H29N3S
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.21
• IUPAC Name: 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5cccc(-c6cccc7ccccc67)c5c5sc6ccccc6c45)cc3)n2)cc1
• InChI: InChI=1S/C47H29N3S/c1-3-14-31(15-4-1)40-29-41(32-16-5-2-6-17-32)50-47(49-40)34-27-25-33(26-28-34)45-44-38-20-9-10-24-42(38)51-46(44)43-37(22-12-23-39(43)48-45)36-21-11-18-30-13-7-8-19-35(30)36/h1-29H
• InChIKey: IAYIUUFOAIFEIZ-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline?

The IUPAC name of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline (CID 146497934) is 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline.

What is the SMILES notation for 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline?

The canonical SMILES for 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5cccc(-c6cccc7ccccc67)c5c5sc6ccccc6c45)cc3)n2)cc1.

What is the InChIKey of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline?

The InChIKey is IAYIUUFOAIFEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-3-14-31(15-4-1)40-29-41(32-16-5-2-6-17-32)50-47(49-40)34-27-25-33(26-28-34)45-44-38-20-9-10-24-42(38)51-46(44)43-37(22-12-23-39(43)48-45)36-21-11-18-30-13-7-8-19-35(30)36/h1-29H.

What are the key properties of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline?

6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 667.84 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 146497934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).