2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol

C33H29N3O3 — CID 164768489

About 2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol

2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol (PubChem CID 164768489) has the molecular formula C33H29N3O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol.

Molecular Properties

• Compound Name: 2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol
• PubChem CID: 164768489
• Molecular Formula: C33H29N3O3
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.22
• IUPAC Name: 2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol
• SMILES: CCCCCCOc1nc(-c2c(O)cccc2O)nc(-c2cc3c4ccccc4ccc3c3ccccc23)n1
• InChI: InChI=1S/C33H29N3O3/c1-2-3-4-9-19-39-33-35-31(34-32(36-33)30-28(37)15-10-16-29(30)38)27-20-26-22-12-6-5-11-21(22)17-18-25(26)23-13-7-8-14-24(23)27/h5-8,10-18,20,37-38H,2-4,9,19H2,1H3
• InChIKey: KKSKSZGVRDLLAN-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 88.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol?

The IUPAC name of 2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol (CID 164768489) is 2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol.

What is the SMILES notation for 2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol?

The canonical SMILES for 2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol is CCCCCCOc1nc(-c2c(O)cccc2O)nc(-c2cc3c4ccccc4ccc3c3ccccc23)n1.

What is the InChIKey of 2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol?

The InChIKey is KKSKSZGVRDLLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3/c1-2-3-4-9-19-39-33-35-31(34-32(36-33)30-28(37)15-10-16-29(30)38)27-20-26-22-12-6-5-11-21(22)17-18-25(26)23-13-7-8-14-24(23)27/h5-8,10-18,20,37-38H,2-4,9,19H2,1H3.

What are the key properties of 2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol?

2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol has a molecular weight of 515.61 g/mol, XLogP of 8.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol is sourced from PubChem (CID 164768489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).