2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol

C138H142N12O16 — CID 164970896

IUPAC2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol
SMILESCCCCC(CC)COc1nc(-c2c(O)cc(O)cc2O)nc(-c2cc3c4ccccc4ccc3c3ccccc23)n1.CCCCC(CC)COc1nc(-c2ccc3cc4ccccc4cc3c2)nc(-c2c(O)cc(O)cc2O)n1.CCCCCCCCCCCCOc1nc(-c2c(O)cc(O)cc2O)nc(-c2cc3ccccc3c3ccccc23)n1.CCCCCCCCCCCCOc1nc(-c2c(O)cc(O)cc2O)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1
InChIInChI=1S/C37H39N3O4.C35H33N3O4.C35H39N3O4.C31H31N3O4/c1-2-3-4-5-6-7-8-9-10-11-21-44-37-39-35(38-36(40-37)34-30(42)22-27(41)23-31(34)43)29-20-18-26-16-15-24-13-12-14-25-17-19-28(29)33(26)32(24)25;1-3-5-10-21(4-2)20-42-35-37-33(36-34(38-35)32-30(40)17-23(39)18-31(32)41)29-19-28-24-12-7-6-11-22(24)15-16-27(28)25-13-8-9-14-26(25)29;1-2-3-4-5-6-7-8-9-10-15-20-42-35-37-33(36-34(38-35)32-30(40)22-25(39)23-31(32)41)29-21-24-16-11-12-17-26(24)27-18-13-14-19-28(27)29;1-3-5-8-19(4-2)18-38-31-33-29(32-30(34-31)28-26(36)16-25(35)17-27(28)37)23-12-11-22-13-20-9-6-7-10-21(20)14-24(22)15-23/h12-20,22-23,41-43H,2-11,21H2,1H3;6-9,11-19,21,39-41H,3-5,10,20H2,1-2H3;11-14,16-19,21-23,39-41H,2-10,15,20H2,1H3;6-7,9-17,19,35-37H,3-5,8,18H2,1-2H3
InChIKeyDCJNUGACSXWWQB-UHFFFAOYSA-N
MW2224.72 g/mol
LogP34.05
Rot. Bonds46

About 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol

2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol (PubChem CID 164970896) has the molecular formula C138H142N12O16 and a molecular weight of 2224.72 g/mol. Its IUPAC name is 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol
PubChem CID164970896
Molecular FormulaC138H142N12O16
Molecular Weight2224.72 g/mol
Exact Mass2223.07
IUPAC Name2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol
SMILESCCCCC(CC)COc1nc(-c2c(O)cc(O)cc2O)nc(-c2cc3c4ccccc4ccc3c3ccccc23)n1.CCCCC(CC)COc1nc(-c2ccc3cc4ccccc4cc3c2)nc(-c2c(O)cc(O)cc2O)n1.CCCCCCCCCCCCOc1nc(-c2c(O)cc(O)cc2O)nc(-c2cc3ccccc3c3ccccc23)n1.CCCCCCCCCCCCOc1nc(-c2c(O)cc(O)cc2O)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1
InChIInChI=1S/C37H39N3O4.C35H33N3O4.C35H39N3O4.C31H31N3O4/c1-2-3-4-5-6-7-8-9-10-11-21-44-37-39-35(38-36(40-37)34-30(42)22-27(41)23-31(34)43)29-20-18-26-16-15-24-13-12-14-25-17-19-28(29)33(26)32(24)25;1-3-5-10-21(4-2)20-42-35-37-33(36-34(38-35)32-30(40)17-23(39)18-31(32)41)29-19-28-24-12-7-6-11-22(24)15-16-27(28)25-13-8-9-14-26(25)29;1-2-3-4-5-6-7-8-9-10-15-20-42-35-37-33(36-34(38-35)32-30(40)22-25(39)23-31(32)41)29-21-24-16-11-12-17-26(24)27-18-13-14-19-28(27)29;1-3-5-8-19(4-2)18-38-31-33-29(32-30(34-31)28-26(36)16-25(35)17-27(28)37)23-12-11-22-13-20-9-6-7-10-21(20)14-24(22)15-23/h12-20,22-23,41-43H,2-11,21H2,1H3;6-9,11-19,21,39-41H,3-5,10,20H2,1-2H3;11-14,16-19,21-23,39-41H,2-10,15,20H2,1H3;6-7,9-17,19,35-37H,3-5,8,18H2,1-2H3
InChIKeyDCJNUGACSXWWQB-UHFFFAOYSA-N
XLogP34.05
TPSA434.36 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds46
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002224.72
LogP ≤ 534.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol with MolForge

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Related Compounds

2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-dodecoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-dodecoxy-2-[4-(2-ethylhexoxy)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol
CID 165067142
2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol
CID 165071742
2-(4-anthracen-2-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;2-(4-anthracen-9-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;2-(4-hexoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol
CID 165028319
4-(4-anthracen-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;4-(4-chrysen-6-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;4-(4-phenanthren-9-yl-6-propoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;4-(4-propoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol
CID 165062535
2-(4-anthracen-2-yl-6-ethoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;2-(4-anthracen-9-yl-6-ethoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;2-(4-chrysen-6-yl-6-ethoxy-1,3,5-triazin-2-yl)benzene-1,3-diol;2-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol
CID 165073062
2-(4-chrysen-6-yl-6-hexoxy-1,3,5-triazin-2-yl)benzene-1,3-diol
CID 164768489
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
2-(4-anthracen-2-yl-6-methoxy-1,3,5-triazin-2-yl)-5-methoxyphenol;2-(4-anthracen-9-yl-6-methoxy-1,3,5-triazin-2-yl)-5-methoxyphenol;2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)-5-methoxyphenol;5-methoxy-2-(4-methoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;5-methoxy-2-(4-methoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol
CID 165083326
2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol
CID 165036271
5-dodecoxy-2-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenol;5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol;5-(2-ethylhexoxy)-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol
CID 165109043
5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol
CID 164768338
4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 164768801

Frequently Asked Questions

What is the IUPAC name of 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol?
The IUPAC name of 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol (CID 164970896) is 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol.
What is the SMILES notation for 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol?
The canonical SMILES for 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol is CCCCC(CC)COc1nc(-c2c(O)cc(O)cc2O)nc(-c2cc3c4ccccc4ccc3c3ccccc23)n1.CCCCC(CC)COc1nc(-c2ccc3cc4ccccc4cc3c2)nc(-c2c(O)cc(O)cc2O)n1.CCCCCCCCCCCCOc1nc(-c2c(O)cc(O)cc2O)nc(-c2cc3ccccc3c3ccccc23)n1.CCCCCCCCCCCCOc1nc(-c2c(O)cc(O)cc2O)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1.
What is the InChIKey of 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol?
The InChIKey is DCJNUGACSXWWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O4.C35H33N3O4.C35H39N3O4.C31H31N3O4/c1-2-3-4-5-6-7-8-9-10-11-21-44-37-39-35(38-36(40-37)34-30(42)22-27(41)23-31(34)43)29-20-18-26-16-15-24-13-12-14-25-17-19-28(29)33(26)32(24)25;1-3-5-10-21(4-2)20-42-35-37-33(36-34(38-35)32-30(40)17-23(39)18-31(32)41)29-19-28-24-12-7-6-11-22(24)15-16-27(28)25-13-8-9-14-26(25)29;1-2-3-4-5-6-7-8-9-10-15-20-42-35-37-33(36-34(38-35)32-30(40)22-25(39)23-31(32)41)29-21-24-16-11-12-17-26(24)27-18-13-14-19-28(27)29;1-3-5-8-19(4-2)18-38-31-33-29(32-30(34-31)28-26(36)16-25(35)17-27(28)37)23-12-11-22-13-20-9-6-7-10-21(20)14-24(22)15-23/h12-20,22-23,41-43H,2-11,21H2,1H3;6-9,11-19,21,39-41H,3-5,10,20H2,1-2H3;11-14,16-19,21-23,39-41H,2-10,15,20H2,1H3;6-7,9-17,19,35-37H,3-5,8,18H2,1-2H3.
What are the key properties of 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol?
2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol has a molecular weight of 2224.72 g/mol, XLogP of 34.05, 46 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3,5-triol;2-(4-dodecoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol;2-(4-dodecoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3,5-triol is sourced from PubChem (CID 164970896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).