2-(3-methylpentan-3-yl)-4-[3-(3-methylpentan-3-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one

C32H36O2 — CID 74006938

About 2-(3-methylpentan-3-yl)-4-[3-(3-methylpentan-3-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one

2-(3-methylpentan-3-yl)-4-[3-(3-methylpentan-3-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one (PubChem CID 74006938) has the molecular formula C32H36O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 2-(3-methylpentan-3-yl)-4-[3-(3-methylpentan-3-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one.

Molecular Properties

• Compound Name: 2-(3-methylpentan-3-yl)-4-[3-(3-methylpentan-3-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one
• PubChem CID: 74006938
• Molecular Formula: C32H36O2
• Molecular Weight: 452.64 g/mol
• Exact Mass: 452.27
• IUPAC Name: 2-(3-methylpentan-3-yl)-4-[3-(3-methylpentan-3-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one
• SMILES: CCC(C)(CC)C1=CC(=C2C=C(C(C)(CC)CC)C(=O)c3ccccc32)c2ccccc2C1=O
• InChI: InChI=1S/C32H36O2/c1-7-31(5,8-2)27-19-25(21-15-11-13-17-23(21)29(27)33)26-20-28(32(6,9-3)10-4)30(34)24-18-14-12-16-22(24)26/h11-20H,7-10H2,1-6H3
• InChIKey: KCEOCXVSKHRIOW-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.64
LogP ≤ 5	8.50
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 2-(3-methylpentan-3-yl)-4-[3-(3-methylpentan-3-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one?

The IUPAC name of 2-(3-methylpentan-3-yl)-4-[3-(3-methylpentan-3-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one (CID 74006938) is 2-(3-methylpentan-3-yl)-4-[3-(3-methylpentan-3-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one.

What is the SMILES notation for 2-(3-methylpentan-3-yl)-4-[3-(3-methylpentan-3-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one?

The canonical SMILES for 2-(3-methylpentan-3-yl)-4-[3-(3-methylpentan-3-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one is CCC(C)(CC)C1=CC(=C2C=C(C(C)(CC)CC)C(=O)c3ccccc32)c2ccccc2C1=O.

What is the InChIKey of 2-(3-methylpentan-3-yl)-4-[3-(3-methylpentan-3-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one?

The InChIKey is KCEOCXVSKHRIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O2/c1-7-31(5,8-2)27-19-25(21-15-11-13-17-23(21)29(27)33)26-20-28(32(6,9-3)10-4)30(34)24-18-14-12-16-22(24)26/h11-20H,7-10H2,1-6H3.

What are the key properties of 2-(3-methylpentan-3-yl)-4-[3-(3-methylpentan-3-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one?

2-(3-methylpentan-3-yl)-4-[3-(3-methylpentan-3-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one has a molecular weight of 452.64 g/mol, XLogP of 8.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylpentan-3-yl)-4-[3-(3-methylpentan-3-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one is sourced from PubChem (CID 74006938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).