7-[4-[(Z)-but-1-en-3-ynyl]-3-tert-butyl-5-methylphenyl]-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]thieno[2,3-c]pyridine

C38H45NS — CID 170097565

About 7-[4-[(Z)-but-1-en-3-ynyl]-3-tert-butyl-5-methylphenyl]-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]thieno[2,3-c]pyridine

7-[4-[(Z)-but-1-en-3-ynyl]-3-tert-butyl-5-methylphenyl]-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]thieno[2,3-c]pyridine (PubChem CID 170097565) has the molecular formula C38H45NS and a molecular weight of 547.85 g/mol. Its IUPAC name is 7-[4-[(Z)-but-1-en-3-ynyl]-3-tert-butyl-5-methylphenyl]-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]thieno[2,3-c]pyridine.

Molecular Properties

• Compound Name: 7-[4-[(Z)-but-1-en-3-ynyl]-3-tert-butyl-5-methylphenyl]-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]thieno[2,3-c]pyridine
• PubChem CID: 170097565
• Molecular Formula: C38H45NS
• Molecular Weight: 547.85 g/mol
• Exact Mass: 547.33
• IUPAC Name: 7-[4-[(Z)-but-1-en-3-ynyl]-3-tert-butyl-5-methylphenyl]-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]thieno[2,3-c]pyridine
• SMILES: C#C/C=C\c1c(C)cc(-c2nccc3c(C)c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)sc23)cc1C(C)(C)C
• InChI: InChI=1S/C38H45NS/c1-13-14-15-29-25(8)18-28(21-33(29)38(10,11)12)35-37-30(16-17-39-35)26(9)36(40-37)34-31(23(4)5)19-27(22(2)3)20-32(34)24(6)7/h1,14-24H,2-12H3/b15-14-
• InChIKey: YIYZCRREINPMQW-PFONDFGASA-N
• XLogP: 11.56
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.85
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(Z)-but-1-en-3-ynyl]-3-tert-butyl-5-methylphenyl]-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]thieno[2,3-c]pyridine?

The IUPAC name of 7-[4-[(Z)-but-1-en-3-ynyl]-3-tert-butyl-5-methylphenyl]-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]thieno[2,3-c]pyridine (CID 170097565) is 7-[4-[(Z)-but-1-en-3-ynyl]-3-tert-butyl-5-methylphenyl]-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]thieno[2,3-c]pyridine.

What is the SMILES notation for 7-[4-[(Z)-but-1-en-3-ynyl]-3-tert-butyl-5-methylphenyl]-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]thieno[2,3-c]pyridine?

The canonical SMILES for 7-[4-[(Z)-but-1-en-3-ynyl]-3-tert-butyl-5-methylphenyl]-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]thieno[2,3-c]pyridine is C#C/C=C\c1c(C)cc(-c2nccc3c(C)c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)sc23)cc1C(C)(C)C.

What is the InChIKey of 7-[4-[(Z)-but-1-en-3-ynyl]-3-tert-butyl-5-methylphenyl]-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]thieno[2,3-c]pyridine?

The InChIKey is YIYZCRREINPMQW-PFONDFGASA-N. The full InChI is InChI=1S/C38H45NS/c1-13-14-15-29-25(8)18-28(21-33(29)38(10,11)12)35-37-30(16-17-39-35)26(9)36(40-37)34-31(23(4)5)19-27(22(2)3)20-32(34)24(6)7/h1,14-24H,2-12H3/b15-14-.

What are the key properties of 7-[4-[(Z)-but-1-en-3-ynyl]-3-tert-butyl-5-methylphenyl]-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]thieno[2,3-c]pyridine?

7-[4-[(Z)-but-1-en-3-ynyl]-3-tert-butyl-5-methylphenyl]-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]thieno[2,3-c]pyridine has a molecular weight of 547.85 g/mol, XLogP of 11.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(Z)-but-1-en-3-ynyl]-3-tert-butyl-5-methylphenyl]-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]thieno[2,3-c]pyridine is sourced from PubChem (CID 170097565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).