1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine

C36H39NS — CID 154599302

About 1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine

1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine (PubChem CID 154599302) has the molecular formula C36H39NS and a molecular weight of 517.78 g/mol. Its IUPAC name is 1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 154599302
• Molecular Formula: C36H39NS
• Molecular Weight: 517.78 g/mol
• Exact Mass: 517.28
• IUPAC Name: 1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine
• SMILES: CC(C)(C)c1cc(-c2nccc3c2sc2c(C4CCC5(CCCCC5)CC4)cccc23)cc2ccccc12
• InChI: InChI=1S/C36H39NS/c1-35(2,3)31-23-26(22-25-10-5-6-11-27(25)31)32-34-30(16-21-37-32)29-13-9-12-28(33(29)38-34)24-14-19-36(20-15-24)17-7-4-8-18-36/h5-6,9-13,16,21-24H,4,7-8,14-15,17-20H2,1-3H3
• InChIKey: FKLAGUOWZXVEOD-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.78
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine?

The IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine (CID 154599302) is 1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine.

What is the SMILES notation for 1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine?

The canonical SMILES for 1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine is CC(C)(C)c1cc(-c2nccc3c2sc2c(C4CCC5(CCCCC5)CC4)cccc23)cc2ccccc12.

What is the InChIKey of 1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine?

The InChIKey is FKLAGUOWZXVEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NS/c1-35(2,3)31-23-26(22-25-10-5-6-11-27(25)31)32-34-30(16-21-37-32)29-13-9-12-28(33(29)38-34)24-14-19-36(20-15-24)17-7-4-8-18-36/h5-6,9-13,16,21-24H,4,7-8,14-15,17-20H2,1-3H3.

What are the key properties of 1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine?

1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 517.78 g/mol, XLogP of 11.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 154599302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).