1-[2-[5,5,8,8-tetramethyl-3-[(E)-2-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-yl]ethyl]pyrazole

C28H34N2 — CID 23518533

About 1-[2-[5,5,8,8-tetramethyl-3-[(E)-2-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-yl]ethyl]pyrazole

1-[2-[5,5,8,8-tetramethyl-3-[(E)-2-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-yl]ethyl]pyrazole (PubChem CID 23518533) has the molecular formula C28H34N2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 1-[2-[5,5,8,8-tetramethyl-3-[(E)-2-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-yl]ethyl]pyrazole.

Molecular Properties

• Compound Name: 1-[2-[5,5,8,8-tetramethyl-3-[(E)-2-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-yl]ethyl]pyrazole
• PubChem CID: 23518533
• Molecular Formula: C28H34N2
• Molecular Weight: 398.59 g/mol
• Exact Mass: 398.27
• IUPAC Name: 1-[2-[5,5,8,8-tetramethyl-3-[(E)-2-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-yl]ethyl]pyrazole
• SMILES: Cc1ccc(/C=C/c2cc3c(cc2CCn2cccn2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C28H34N2/c1-21-7-9-22(10-8-21)11-12-23-19-25-26(28(4,5)15-14-27(25,2)3)20-24(23)13-18-30-17-6-16-29-30/h6-12,16-17,19-20H,13-15,18H2,1-5H3/b12-11+
• InChIKey: SBSKUKHCIAOKDW-VAWYXSNFSA-N
• XLogP: 6.95
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.59
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5,5,8,8-tetramethyl-3-[(E)-2-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-yl]ethyl]pyrazole?

The IUPAC name of 1-[2-[5,5,8,8-tetramethyl-3-[(E)-2-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-yl]ethyl]pyrazole (CID 23518533) is 1-[2-[5,5,8,8-tetramethyl-3-[(E)-2-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-yl]ethyl]pyrazole.

What is the SMILES notation for 1-[2-[5,5,8,8-tetramethyl-3-[(E)-2-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-yl]ethyl]pyrazole?

The canonical SMILES for 1-[2-[5,5,8,8-tetramethyl-3-[(E)-2-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-yl]ethyl]pyrazole is Cc1ccc(/C=C/c2cc3c(cc2CCn2cccn2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 1-[2-[5,5,8,8-tetramethyl-3-[(E)-2-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-yl]ethyl]pyrazole?

The InChIKey is SBSKUKHCIAOKDW-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H34N2/c1-21-7-9-22(10-8-21)11-12-23-19-25-26(28(4,5)15-14-27(25,2)3)20-24(23)13-18-30-17-6-16-29-30/h6-12,16-17,19-20H,13-15,18H2,1-5H3/b12-11+.

What are the key properties of 1-[2-[5,5,8,8-tetramethyl-3-[(E)-2-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-yl]ethyl]pyrazole?

1-[2-[5,5,8,8-tetramethyl-3-[(E)-2-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-yl]ethyl]pyrazole has a molecular weight of 398.59 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5,5,8,8-tetramethyl-3-[(E)-2-(4-methylphenyl)ethenyl]-6,7-dihydronaphthalen-2-yl]ethyl]pyrazole is sourced from PubChem (CID 23518533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).