2-(4-cyclopentylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-[4-(1-ethenylphenanthren-9-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol

C135H134N12O5S4 — CID 164988597

About 2-(4-cyclopentylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-[4-(1-ethenylphenanthren-9-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol

2-(4-cyclopentylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-[4-(1-ethenylphenanthren-9-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol (PubChem CID 164988597) has the molecular formula C135H134N12O5S4 and a molecular weight of 2132.90 g/mol. Its IUPAC name is 2-(4-cyclopentylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-[4-(1-ethenylphenanthren-9-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol.

Molecular Properties

• Compound Name: 2-(4-cyclopentylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-[4-(1-ethenylphenanthren-9-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol
• PubChem CID: 164988597
• Molecular Formula: C135H134N12O5S4
• Molecular Weight: 2132.90 g/mol
• Exact Mass: 2130.95
• IUPAC Name: 2-(4-cyclopentylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-[4-(1-ethenylphenanthren-9-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol
• SMILES: C=Cc1cccc2c1cc(-c1nc(SCC(CC)CCCC)nc(-c3ccccc3O)n1)c1ccccc12.CCCCC(CC)COc1ccc(-c2nc(SC3CCCC3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(O)c1.CCCCC(CC)CSc1nc(-c2ccccc2O)nc(-c2cc3ccccc3c3ccccc23)n1.CCCCC(CC)CSc1nc(-c2ccccc2O)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1
• InChI: InChI=1S/C38H39N3O2S.C33H31N3OS.C33H33N3OS.C31H31N3OS/c1-3-5-9-24(4-2)23-43-28-18-21-32(33(42)22-28)37-39-36(40-38(41-37)44-29-12-6-7-13-29)31-20-17-27-15-14-25-10-8-11-26-16-19-30(31)35(27)34(25)26;1-3-5-9-21(4-2)20-38-33-35-31(34-32(36-33)27-12-6-7-13-28(27)37)26-19-17-24-15-14-22-10-8-11-23-16-18-25(26)30(24)29(22)23;1-4-7-13-22(5-2)21-38-33-35-31(27-17-10-11-19-30(27)37)34-32(36-33)29-20-28-23(6-3)14-12-18-25(28)24-15-8-9-16-26(24)29;1-3-5-12-21(4-2)20-36-31-33-29(26-17-10-11-18-28(26)35)32-30(34-31)27-19-22-13-6-7-14-23(22)24-15-8-9-16-25(24)27/h8,10-11,14-22,24,29,42H,3-7,9,12-13,23H2,1-2H3;6-8,10-19,21,37H,3-5,9,20H2,1-2H3;6,8-12,14-20,22,37H,3-5,7,13,21H2,1-2H3;6-11,13-19,21,35H,3-5,12,20H2,1-2H3
• InChIKey: GNHGDDRVFQDJCI-UHFFFAOYSA-N
• XLogP: 37.25
• TPSA: 244.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 39
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2132.90
LogP ≤ 5	37.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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-cyclopentylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-[4-(1-ethenylphenanthren-9-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol?

The IUPAC name of 2-(4-cyclopentylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-[4-(1-ethenylphenanthren-9-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol (CID 164988597) is 2-(4-cyclopentylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-[4-(1-ethenylphenanthren-9-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol.

What is the SMILES notation for 2-(4-cyclopentylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-[4-(1-ethenylphenanthren-9-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol?

The canonical SMILES for 2-(4-cyclopentylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-[4-(1-ethenylphenanthren-9-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol is C=Cc1cccc2c1cc(-c1nc(SCC(CC)CCCC)nc(-c3ccccc3O)n1)c1ccccc12.CCCCC(CC)COc1ccc(-c2nc(SC3CCCC3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(O)c1.CCCCC(CC)CSc1nc(-c2ccccc2O)nc(-c2cc3ccccc3c3ccccc23)n1.CCCCC(CC)CSc1nc(-c2ccccc2O)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1.

What is the InChIKey of 2-(4-cyclopentylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-[4-(1-ethenylphenanthren-9-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol?

The InChIKey is GNHGDDRVFQDJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O2S.C33H31N3OS.C33H33N3OS.C31H31N3OS/c1-3-5-9-24(4-2)23-43-28-18-21-32(33(42)22-28)37-39-36(40-38(41-37)44-29-12-6-7-13-29)31-20-17-27-15-14-25-10-8-11-26-16-19-30(31)35(27)34(25)26;1-3-5-9-21(4-2)20-38-33-35-31(34-32(36-33)27-12-6-7-13-28(27)37)26-19-17-24-15-14-22-10-8-11-23-16-18-25(26)30(24)29(22)23;1-4-7-13-22(5-2)21-38-33-35-31(27-17-10-11-19-30(27)37)34-32(36-33)29-20-28-23(6-3)14-12-18-25(28)24-15-8-9-16-26(24)29;1-3-5-12-21(4-2)20-36-31-33-29(26-17-10-11-18-28(26)35)32-30(34-31)27-19-22-13-6-7-14-23(22)24-15-8-9-16-25(24)27/h8,10-11,14-22,24,29,42H,3-7,9,12-13,23H2,1-2H3;6-8,10-19,21,37H,3-5,9,20H2,1-2H3;6,8-12,14-20,22,37H,3-5,7,13,21H2,1-2H3;6-11,13-19,21,35H,3-5,12,20H2,1-2H3.

What are the key properties of 2-(4-cyclopentylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-[4-(1-ethenylphenanthren-9-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol?

2-(4-cyclopentylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-[4-(1-ethenylphenanthren-9-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol has a molecular weight of 2132.90 g/mol, XLogP of 37.25, 39 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopentylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-[4-(1-ethenylphenanthren-9-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 164988597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).