2-(4-chrysen-6-yl-6-hexylsulfanyl-1,3,5-triazin-2-yl)-5-dodecoxyphenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol

C133H163N9O6S3 — CID 165030852

About 2-(4-chrysen-6-yl-6-hexylsulfanyl-1,3,5-triazin-2-yl)-5-dodecoxyphenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol

2-(4-chrysen-6-yl-6-hexylsulfanyl-1,3,5-triazin-2-yl)-5-dodecoxyphenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol (PubChem CID 165030852) has the molecular formula C133H163N9O6S3 and a molecular weight of 2080.02 g/mol. Its IUPAC name is 2-(4-chrysen-6-yl-6-hexylsulfanyl-1,3,5-triazin-2-yl)-5-dodecoxyphenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol.

Molecular Properties

• Compound Name: 2-(4-chrysen-6-yl-6-hexylsulfanyl-1,3,5-triazin-2-yl)-5-dodecoxyphenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol
• PubChem CID: 165030852
• Molecular Formula: C133H163N9O6S3
• Molecular Weight: 2080.02 g/mol
• Exact Mass: 2078.19
• IUPAC Name: 2-(4-chrysen-6-yl-6-hexylsulfanyl-1,3,5-triazin-2-yl)-5-dodecoxyphenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol
• SMILES: CCCCCCCCCCCCOc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3cc4ccccc4c4ccccc34)n2)c(O)c1.CCCCCCCCCCCCOc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(O)c1.CCCCCCCCCCCCOc1ccc(-c2nc(SCCCCCC)nc(-c3cc4c5ccccc5ccc4c4ccccc34)n2)c(O)c1
• InChI: InChI=1S/C45H55N3O2S.C45H53N3O2S.C43H55N3O2S/c1-4-7-9-10-11-12-13-14-15-16-29-50-36-25-28-39(40(49)30-36)44-46-43(47-45(48-44)51-31-32(6-3)18-8-5-2)38-27-24-35-22-21-33-19-17-20-34-23-26-37(38)42(35)41(33)34;1-3-5-7-9-10-11-12-13-14-19-29-50-34-26-28-39(42(49)31-34)43-46-44(48-45(47-43)51-30-20-8-6-4-2)41-32-40-35-22-16-15-21-33(35)25-27-38(40)36-23-17-18-24-37(36)41;1-4-7-9-10-11-12-13-14-15-20-28-48-34-26-27-38(40(47)30-34)41-44-42(46-43(45-41)49-31-32(6-3)21-8-5-2)39-29-33-22-16-17-23-35(33)36-24-18-19-25-37(36)39/h17,19-28,30,32,49H,4-16,18,29,31H2,1-3H3;15-18,21-28,31-32,49H,3-14,19-20,29-30H2,1-2H3;16-19,22-27,29-30,32,47H,4-15,20-21,28,31H2,1-3H3
• InChIKey: MPYRIBXGBYZJLW-UHFFFAOYSA-N
• XLogP: 39.59
• TPSA: 204.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 62
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2080.02
LogP ≤ 5	39.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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-hexylsulfanyl-1,3,5-triazin-2-yl)-5-dodecoxyphenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol?

The IUPAC name of 2-(4-chrysen-6-yl-6-hexylsulfanyl-1,3,5-triazin-2-yl)-5-dodecoxyphenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol (CID 165030852) is 2-(4-chrysen-6-yl-6-hexylsulfanyl-1,3,5-triazin-2-yl)-5-dodecoxyphenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol.

What is the SMILES notation for 2-(4-chrysen-6-yl-6-hexylsulfanyl-1,3,5-triazin-2-yl)-5-dodecoxyphenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol?

The canonical SMILES for 2-(4-chrysen-6-yl-6-hexylsulfanyl-1,3,5-triazin-2-yl)-5-dodecoxyphenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol is CCCCCCCCCCCCOc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3cc4ccccc4c4ccccc34)n2)c(O)c1.CCCCCCCCCCCCOc1ccc(-c2nc(SCC(CC)CCCC)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)c(O)c1.CCCCCCCCCCCCOc1ccc(-c2nc(SCCCCCC)nc(-c3cc4c5ccccc5ccc4c4ccccc34)n2)c(O)c1.

What is the InChIKey of 2-(4-chrysen-6-yl-6-hexylsulfanyl-1,3,5-triazin-2-yl)-5-dodecoxyphenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol?

The InChIKey is MPYRIBXGBYZJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N3O2S.C45H53N3O2S.C43H55N3O2S/c1-4-7-9-10-11-12-13-14-15-16-29-50-36-25-28-39(40(49)30-36)44-46-43(47-45(48-44)51-31-32(6-3)18-8-5-2)38-27-24-35-22-21-33-19-17-20-34-23-26-37(38)42(35)41(33)34;1-3-5-7-9-10-11-12-13-14-19-29-50-34-26-28-39(42(49)31-34)43-46-44(48-45(47-43)51-30-20-8-6-4-2)41-32-40-35-22-16-15-21-33(35)25-27-38(40)36-23-17-18-24-37(36)41;1-4-7-9-10-11-12-13-14-15-20-28-48-34-26-27-38(40(47)30-34)41-44-42(46-43(45-41)49-31-32(6-3)21-8-5-2)39-29-33-22-16-17-23-35(33)36-24-18-19-25-37(36)39/h17,19-28,30,32,49H,4-16,18,29,31H2,1-3H3;15-18,21-28,31-32,49H,3-14,19-20,29-30H2,1-2H3;16-19,22-27,29-30,32,47H,4-15,20-21,28,31H2,1-3H3.

What are the key properties of 2-(4-chrysen-6-yl-6-hexylsulfanyl-1,3,5-triazin-2-yl)-5-dodecoxyphenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol?

2-(4-chrysen-6-yl-6-hexylsulfanyl-1,3,5-triazin-2-yl)-5-dodecoxyphenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol has a molecular weight of 2080.02 g/mol, XLogP of 39.59, 62 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chrysen-6-yl-6-hexylsulfanyl-1,3,5-triazin-2-yl)-5-dodecoxyphenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 165030852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).