8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine

C48H42N2S2 — CID 155643320

About 8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine

8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 155643320) has the molecular formula C48H42N2S2 and a molecular weight of 711.01 g/mol. Its IUPAC name is 8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 155643320
• Molecular Formula: C48H42N2S2
• Molecular Weight: 711.01 g/mol
• Exact Mass: 710.28
• IUPAC Name: 8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine
• SMILES: CC(C)(C)Cc1cccc2c1sc1c(-c3cccc(-c4cccc5ccc(-c6nccc7c6sc6c(CC(C)(C)C)cccc67)cc45)c3)nccc12
• InChI: InChI=1S/C48H42N2S2/c1-47(2,3)27-33-14-9-17-36-38-21-23-49-41(45(38)51-43(33)36)31-13-7-12-30(25-31)35-16-8-11-29-19-20-32(26-40(29)35)42-46-39(22-24-50-42)37-18-10-15-34(44(37)52-46)28-48(4,5)6/h7-26H,27-28H2,1-6H3
• InChIKey: LCAPJIKAYOEKEO-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.01
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine?

The IUPAC name of 8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine (CID 155643320) is 8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine.

What is the SMILES notation for 8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine?

The canonical SMILES for 8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine is CC(C)(C)Cc1cccc2c1sc1c(-c3cccc(-c4cccc5ccc(-c6nccc7c6sc6c(CC(C)(C)C)cccc67)cc45)c3)nccc12.

What is the InChIKey of 8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine?

The InChIKey is LCAPJIKAYOEKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N2S2/c1-47(2,3)27-33-14-9-17-36-38-21-23-49-41(45(38)51-43(33)36)31-13-7-12-30(25-31)35-16-8-11-29-19-20-32(26-40(29)35)42-46-39(22-24-50-42)37-18-10-15-34(44(37)52-46)28-48(4,5)6/h7-26H,27-28H2,1-6H3.

What are the key properties of 8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine?

8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 711.01 g/mol, XLogP of 14.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 155643320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).