2,6-ditert-butyl-4-[3-[4-(dimethylamino)phenyl]inden-1-ylidene]cyclohexa-2,5-dien-1-one

C31H35NO — CID 102345828

About 2,6-ditert-butyl-4-[3-[4-(dimethylamino)phenyl]inden-1-ylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[3-[4-(dimethylamino)phenyl]inden-1-ylidene]cyclohexa-2,5-dien-1-one (PubChem CID 102345828) has the molecular formula C31H35NO and a molecular weight of 437.63 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[3-[4-(dimethylamino)phenyl]inden-1-ylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[3-[4-(dimethylamino)phenyl]inden-1-ylidene]cyclohexa-2,5-dien-1-one
• PubChem CID: 102345828
• Molecular Formula: C31H35NO
• Molecular Weight: 437.63 g/mol
• Exact Mass: 437.27
• IUPAC Name: 2,6-ditert-butyl-4-[3-[4-(dimethylamino)phenyl]inden-1-ylidene]cyclohexa-2,5-dien-1-one
• SMILES: CN(C)c1ccc(C2=CC(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccccc32)cc1
• InChI: InChI=1S/C31H35NO/c1-30(2,3)27-17-21(18-28(29(27)33)31(4,5)6)26-19-25(23-11-9-10-12-24(23)26)20-13-15-22(16-14-20)32(7)8/h9-19H,1-8H3
• InChIKey: VRWWXDDGYNSVKF-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.63
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[3-[4-(dimethylamino)phenyl]inden-1-ylidene]cyclohexa-2,5-dien-1-one?

The IUPAC name of 2,6-ditert-butyl-4-[3-[4-(dimethylamino)phenyl]inden-1-ylidene]cyclohexa-2,5-dien-1-one (CID 102345828) is 2,6-ditert-butyl-4-[3-[4-(dimethylamino)phenyl]inden-1-ylidene]cyclohexa-2,5-dien-1-one.

What is the SMILES notation for 2,6-ditert-butyl-4-[3-[4-(dimethylamino)phenyl]inden-1-ylidene]cyclohexa-2,5-dien-1-one?

The canonical SMILES for 2,6-ditert-butyl-4-[3-[4-(dimethylamino)phenyl]inden-1-ylidene]cyclohexa-2,5-dien-1-one is CN(C)c1ccc(C2=CC(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccccc32)cc1.

What is the InChIKey of 2,6-ditert-butyl-4-[3-[4-(dimethylamino)phenyl]inden-1-ylidene]cyclohexa-2,5-dien-1-one?

The InChIKey is VRWWXDDGYNSVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO/c1-30(2,3)27-17-21(18-28(29(27)33)31(4,5)6)26-19-25(23-11-9-10-12-24(23)26)20-13-15-22(16-14-20)32(7)8/h9-19H,1-8H3.

What are the key properties of 2,6-ditert-butyl-4-[3-[4-(dimethylamino)phenyl]inden-1-ylidene]cyclohexa-2,5-dien-1-one?

2,6-ditert-butyl-4-[3-[4-(dimethylamino)phenyl]inden-1-ylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 437.63 g/mol, XLogP of 7.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[3-[4-(dimethylamino)phenyl]inden-1-ylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 102345828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).