2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)benzene-1,3-diol

C36H39N3O4 — CID 164768665

About 2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)benzene-1,3-diol

2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)benzene-1,3-diol (PubChem CID 164768665) has the molecular formula C36H39N3O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is 2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)benzene-1,3-diol.

Molecular Properties

• Compound Name: 2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)benzene-1,3-diol
• PubChem CID: 164768665
• Molecular Formula: C36H39N3O4
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.29
• IUPAC Name: 2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)benzene-1,3-diol
• SMILES: CCCCC(CC)COc1cc(O)c(-c2nc(OC3CCCC3)nc(-c3cc4ccccc4c4ccccc34)n2)c(O)c1
• InChI: InChI=1S/C36H39N3O4/c1-3-5-12-23(4-2)22-42-26-20-31(40)33(32(41)21-26)35-37-34(38-36(39-35)43-25-14-7-8-15-25)30-19-24-13-6-9-16-27(24)28-17-10-11-18-29(28)30/h6,9-11,13,16-21,23,25,40-41H,3-5,7-8,12,14-15,22H2,1-2H3
• InChIKey: CXNNBDCRONOQSN-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 97.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)benzene-1,3-diol?

The IUPAC name of 2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)benzene-1,3-diol (CID 164768665) is 2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)benzene-1,3-diol.

What is the SMILES notation for 2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)benzene-1,3-diol?

The canonical SMILES for 2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)benzene-1,3-diol is CCCCC(CC)COc1cc(O)c(-c2nc(OC3CCCC3)nc(-c3cc4ccccc4c4ccccc34)n2)c(O)c1.

What is the InChIKey of 2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)benzene-1,3-diol?

The InChIKey is CXNNBDCRONOQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O4/c1-3-5-12-23(4-2)22-42-26-20-31(40)33(32(41)21-26)35-37-34(38-36(39-35)43-25-14-7-8-15-25)30-19-24-13-6-9-16-27(24)28-17-10-11-18-29(28)30/h6,9-11,13,16-21,23,25,40-41H,3-5,7-8,12,14-15,22H2,1-2H3.

What are the key properties of 2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)benzene-1,3-diol?

2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)benzene-1,3-diol has a molecular weight of 577.73 g/mol, XLogP of 8.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)benzene-1,3-diol is sourced from PubChem (CID 164768665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).