2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione

C36H23NO2 — CID 51348392

About 2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione

2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione (PubChem CID 51348392) has the molecular formula C36H23NO2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione
• PubChem CID: 51348392
• Molecular Formula: C36H23NO2
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.17
• IUPAC Name: 2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione
• SMILES: O=C1C(=Cc2ccc3cc(N(c4ccccc4)c4cccc5ccccc45)ccc3c2)C(=O)c2ccccc21
• InChI: InChI=1S/C36H23NO2/c38-35-31-14-6-7-15-32(31)36(39)33(35)22-24-17-18-27-23-29(20-19-26(27)21-24)37(28-11-2-1-3-12-28)34-16-8-10-25-9-4-5-13-30(25)34/h1-23H
• InChIKey: QQYXKYJUAZOCOC-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione?

The IUPAC name of 2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione (CID 51348392) is 2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione?

The canonical SMILES for 2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc3cc(N(c4ccccc4)c4cccc5ccccc45)ccc3c2)C(=O)c2ccccc21.

What is the InChIKey of 2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione?

The InChIKey is QQYXKYJUAZOCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23NO2/c38-35-31-14-6-7-15-32(31)36(39)33(35)22-24-17-18-27-23-29(20-19-26(27)21-24)37(28-11-2-1-3-12-28)34-16-8-10-25-9-4-5-13-30(25)34/h1-23H.

What are the key properties of 2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione?

2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 501.59 g/mol, XLogP of 8.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 51348392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).