2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C45H33NO2 — CID 58175017

About 2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 58175017) has the molecular formula C45H33NO2 and a molecular weight of 619.76 g/mol. Its IUPAC name is 2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 58175017
• Molecular Formula: C45H33NO2
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.25
• IUPAC Name: 2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: Cc1cc(C)c(N(c2ccc(-c3ccccc3)cc2)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c2)c(C)c1
• InChI: InChI=1S/C45H33NO2/c1-28-21-29(2)43(30(3)22-28)46(38-18-15-33(16-19-38)32-9-5-4-6-10-32)39-20-17-36-23-31(13-14-37(36)25-39)24-42-44(47)40-26-34-11-7-8-12-35(34)27-41(40)45(42)48/h4-27H,1-3H3
• InChIKey: CACUVKGLCCZXGS-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	11.52
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-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 58175017) is 2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cc1cc(C)c(N(c2ccc(-c3ccccc3)cc2)c2ccc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3c2)c(C)c1.

What is the InChIKey of 2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is CACUVKGLCCZXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33NO2/c1-28-21-29(2)43(30(3)22-28)46(38-18-15-33(16-19-38)32-9-5-4-6-10-32)39-20-17-36-23-31(13-14-37(36)25-39)24-42-44(47)40-26-34-11-7-8-12-35(34)27-41(40)45(42)48/h4-27H,1-3H3.

What are the key properties of 2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 619.76 g/mol, XLogP of 11.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(4-phenyl-N-(2,4,6-trimethylphenyl)anilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 58175017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).