2-[4-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol

C43H51N3O2S — CID 164768586

About 2-[4-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol

2-[4-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol (PubChem CID 164768586) has the molecular formula C43H51N3O2S and a molecular weight of 673.97 g/mol. Its IUPAC name is 2-[4-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol.

Molecular Properties

• Compound Name: 2-[4-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol
• PubChem CID: 164768586
• Molecular Formula: C43H51N3O2S
• Molecular Weight: 673.97 g/mol
• Exact Mass: 673.37
• IUPAC Name: 2-[4-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol
• SMILES: CCCCC(CC)COc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3cc4c(ccc5ccccc54)c4c3C=CCC4)n2)c(O)c1
• InChI: InChI=1S/C43H51N3O2S/c1-5-9-15-29(7-3)27-48-32-22-24-37(40(47)25-32)41-44-42(46-43(45-41)49-28-30(8-4)16-10-6-2)39-26-38-33-18-12-11-17-31(33)21-23-36(38)34-19-13-14-20-35(34)39/h11-12,14,17-18,20-26,29-30,47H,5-10,13,15-16,19,27-28H2,1-4H3
• InChIKey: JWLFAXUVLBVGJH-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 68.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.97
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol?

The IUPAC name of 2-[4-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol (CID 164768586) is 2-[4-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol.

What is the SMILES notation for 2-[4-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol?

The canonical SMILES for 2-[4-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol is CCCCC(CC)COc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3cc4c(ccc5ccccc54)c4c3C=CCC4)n2)c(O)c1.

What is the InChIKey of 2-[4-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol?

The InChIKey is JWLFAXUVLBVGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N3O2S/c1-5-9-15-29(7-3)27-48-32-22-24-37(40(47)25-32)41-44-42(46-43(45-41)49-28-30(8-4)16-10-6-2)39-26-38-33-18-12-11-17-31(33)21-23-36(38)34-19-13-14-20-35(34)39/h11-12,14,17-18,20-26,29-30,47H,5-10,13,15-16,19,27-28H2,1-4H3.

What are the key properties of 2-[4-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol?

2-[4-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol has a molecular weight of 673.97 g/mol, XLogP of 12.08, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol is sourced from PubChem (CID 164768586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).