1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate

C44H43N3O4 — CID 136934036

About 1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate

1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate (PubChem CID 136934036) has the molecular formula C44H43N3O4 and a molecular weight of 677.85 g/mol. Its IUPAC name is 1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate.

Molecular Properties

• Compound Name: 1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate
• PubChem CID: 136934036
• Molecular Formula: C44H43N3O4
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.33
• IUPAC Name: 1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate
• SMILES: CCCCCCCCOC(C)OC(=O)c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
• InChI: InChI=1S/C44H43N3O4/c1-3-4-5-6-7-14-29-50-31(2)51-44(49)38-27-28-39(40(48)30-38)43-46-41(36-23-19-34(20-24-36)32-15-10-8-11-16-32)45-42(47-43)37-25-21-35(22-26-37)33-17-12-9-13-18-33/h8-13,15-28,30-31,48H,3-7,14,29H2,1-2H3
• InChIKey: BOQWVUXZXMDTGU-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 94.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate?

The IUPAC name of 1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate (CID 136934036) is 1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate.

What is the SMILES notation for 1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate?

The canonical SMILES for 1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate is CCCCCCCCOC(C)OC(=O)c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1.

What is the InChIKey of 1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate?

The InChIKey is BOQWVUXZXMDTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N3O4/c1-3-4-5-6-7-14-29-50-31(2)51-44(49)38-27-28-39(40(48)30-38)43-46-41(36-23-19-34(20-24-36)32-15-10-8-11-16-32)45-42(47-43)37-25-21-35(22-26-37)33-17-12-9-13-18-33/h8-13,15-28,30-31,48H,3-7,14,29H2,1-2H3.

What are the key properties of 1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate?

1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate has a molecular weight of 677.85 g/mol, XLogP of 10.79, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate is sourced from PubChem (CID 136934036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).