3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one

C45H45N3O4 — CID 163582279

About 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one

3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one (PubChem CID 163582279) has the molecular formula C45H45N3O4 and a molecular weight of 691.87 g/mol. Its IUPAC name is 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one.

Molecular Properties

• Compound Name: 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one
• PubChem CID: 163582279
• Molecular Formula: C45H45N3O4
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.34
• IUPAC Name: 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one
• SMILES: CCCCCCC(C)OCC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
• InChI: InChI=1S/C45H45N3O4/c1-4-5-6-9-14-31(2)51-30-42(50)32(3)52-39-27-28-40(41(49)29-39)45-47-43(37-23-19-35(20-24-37)33-15-10-7-11-16-33)46-44(48-45)38-25-21-36(22-26-38)34-17-12-8-13-18-34/h7-8,10-13,15-29,31-32,49H,4-6,9,14,30H2,1-3H3
• InChIKey: NNEZUHHVJYDWAY-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 94.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one?

The IUPAC name of 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one (CID 163582279) is 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one.

What is the SMILES notation for 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one?

The canonical SMILES for 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one is CCCCCCC(C)OCC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1.

What is the InChIKey of 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one?

The InChIKey is NNEZUHHVJYDWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N3O4/c1-4-5-6-9-14-31(2)51-30-42(50)32(3)52-39-27-28-40(41(49)29-39)45-47-43(37-23-19-35(20-24-37)33-15-10-7-11-16-33)46-44(48-45)38-25-21-36(22-26-38)34-17-12-8-13-18-34/h7-8,10-13,15-29,31-32,49H,4-6,9,14,30H2,1-3H3.

What are the key properties of 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one?

3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one has a molecular weight of 691.87 g/mol, XLogP of 10.62, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one is sourced from PubChem (CID 163582279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).