4-tert-butyl-6-[9-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one

C33H34N2O2 — CID 145474673

About 4-tert-butyl-6-[9-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one

4-tert-butyl-6-[9-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one (PubChem CID 145474673) has the molecular formula C33H34N2O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 4-tert-butyl-6-[9-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: 4-tert-butyl-6-[9-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one
• PubChem CID: 145474673
• Molecular Formula: C33H34N2O2
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.26
• IUPAC Name: 4-tert-butyl-6-[9-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one
• SMILES: CN1C(=C2C=C(C(C)(C)C)C=CC2=O)C=Cc2ccc3ccc(-c4cc(C(C)(C)C)ccc4O)nc3c21
• InChI: InChI=1S/C33H34N2O2/c1-32(2,3)22-12-16-28(36)24(18-22)26-14-10-20-8-9-21-11-15-27(35(7)31(21)30(20)34-26)25-19-23(33(4,5)6)13-17-29(25)37/h8-19,36H,1-7H3
• InChIKey: UJPZBAMAPKALND-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-[9-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one?

The IUPAC name of 4-tert-butyl-6-[9-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one (CID 145474673) is 4-tert-butyl-6-[9-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one.

What is the SMILES notation for 4-tert-butyl-6-[9-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one?

The canonical SMILES for 4-tert-butyl-6-[9-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one is CN1C(=C2C=C(C(C)(C)C)C=CC2=O)C=Cc2ccc3ccc(-c4cc(C(C)(C)C)ccc4O)nc3c21.

What is the InChIKey of 4-tert-butyl-6-[9-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one?

The InChIKey is UJPZBAMAPKALND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O2/c1-32(2,3)22-12-16-28(36)24(18-22)26-14-10-20-8-9-21-11-15-27(35(7)31(21)30(20)34-26)25-19-23(33(4,5)6)13-17-29(25)37/h8-19,36H,1-7H3.

What are the key properties of 4-tert-butyl-6-[9-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one?

4-tert-butyl-6-[9-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 490.65 g/mol, XLogP of 7.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-6-[9-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-1,10-phenanthrolin-2-ylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 145474673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).