3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol

C95H98N10O15S4 — CID 158382080

IUPAC3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol
SMILESCCCCC(CC)C(=O)Oc1ccc(OC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C#N)S2.COC(C)CCOc1ccc(OCCC(C)OC)c2c1SC(=C(C#N)C(=O)C(C)(C)C)S2.COc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(CO)cc3O)n2)c(O)c1.N#Cc1cccc(-c2nc(-c3ccccc3O)nc(-c3ccccc3O)n2)c1
InChIInChI=1S/C26H32N2O4S2.C24H33NO5S2.C23H19N3O4.C22H14N4O2/c1-5-9-11-17(7-3)24(29)31-20-13-14-21(32-25(30)18(8-4)12-10-6-2)23-22(20)33-26(34-23)19(15-27)16-28;1-15(27-6)10-12-29-18-8-9-19(30-13-11-16(2)28-7)21-20(18)31-23(32-21)17(14-25)22(26)24(3,4)5;1-30-16-8-10-18(20(29)12-16)23-25-21(15-5-3-2-4-6-15)24-22(26-23)17-9-7-14(13-27)11-19(17)28;23-13-14-6-5-7-15(12-14)20-24-21(16-8-1-3-10-18(16)27)26-22(25-20)17-9-2-4-11-19(17)28/h13-14,17-18H,5-12H2,1-4H3;8-9,15-16H,10-13H2,1-7H3;2-12,27-29H,13H2,1H3;1-12,27-28H
InChIKeyGVXNINHCUDCFBA-UHFFFAOYSA-N
MW1748.15 g/mol
LogP21.17
Rot. Bonds31

About 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol

3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol (PubChem CID 158382080) has the molecular formula C95H98N10O15S4 and a molecular weight of 1748.15 g/mol. Its IUPAC name is 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol.

Molecular Properties

Compound Name3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol
PubChem CID158382080
Molecular FormulaC95H98N10O15S4
Molecular Weight1748.15 g/mol
Exact Mass1746.61
IUPAC Name3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol
SMILESCCCCC(CC)C(=O)Oc1ccc(OC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C#N)S2.COC(C)CCOc1ccc(OCCC(C)OC)c2c1SC(=C(C#N)C(=O)C(C)(C)C)S2.COc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(CO)cc3O)n2)c(O)c1.N#Cc1cccc(-c2nc(-c3ccccc3O)nc(-c3ccccc3O)n2)c1
InChIInChI=1S/C26H32N2O4S2.C24H33NO5S2.C23H19N3O4.C22H14N4O2/c1-5-9-11-17(7-3)24(29)31-20-13-14-21(32-25(30)18(8-4)12-10-6-2)23-22(20)33-26(34-23)19(15-27)16-28;1-15(27-6)10-12-29-18-8-9-19(30-13-11-16(2)28-7)21-20(18)31-23(32-21)17(14-25)22(26)24(3,4)5;1-30-16-8-10-18(20(29)12-16)23-25-21(15-5-3-2-4-6-15)24-22(26-23)17-9-7-14(13-27)11-19(17)28;23-13-14-6-5-7-15(12-14)20-24-21(16-8-1-3-10-18(16)27)26-22(25-20)17-9-2-4-11-19(17)28/h13-14,17-18H,5-12H2,1-4H3;8-9,15-16H,10-13H2,1-7H3;2-12,27-29H,13H2,1H3;1-12,27-28H
InChIKeyGVXNINHCUDCFBA-UHFFFAOYSA-N
XLogP21.17
TPSA389.47 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds31
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001748.15
LogP ≤ 521.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol?
The IUPAC name of 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol (CID 158382080) is 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol.
What is the SMILES notation for 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol?
The canonical SMILES for 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol is CCCCC(CC)C(=O)Oc1ccc(OC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C#N)S2.COC(C)CCOc1ccc(OCCC(C)OC)c2c1SC(=C(C#N)C(=O)C(C)(C)C)S2.COc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(CO)cc3O)n2)c(O)c1.N#Cc1cccc(-c2nc(-c3ccccc3O)nc(-c3ccccc3O)n2)c1.
What is the InChIKey of 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol?
The InChIKey is GVXNINHCUDCFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S2.C24H33NO5S2.C23H19N3O4.C22H14N4O2/c1-5-9-11-17(7-3)24(29)31-20-13-14-21(32-25(30)18(8-4)12-10-6-2)23-22(20)33-26(34-23)19(15-27)16-28;1-15(27-6)10-12-29-18-8-9-19(30-13-11-16(2)28-7)21-20(18)31-23(32-21)17(14-25)22(26)24(3,4)5;1-30-16-8-10-18(20(29)12-16)23-25-21(15-5-3-2-4-6-15)24-22(26-23)17-9-7-14(13-27)11-19(17)28;23-13-14-6-5-7-15(12-14)20-24-21(16-8-1-3-10-18(16)27)26-22(25-20)17-9-2-4-11-19(17)28/h13-14,17-18H,5-12H2,1-4H3;8-9,15-16H,10-13H2,1-7H3;2-12,27-29H,13H2,1H3;1-12,27-28H.
What are the key properties of 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol?
3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol has a molecular weight of 1748.15 g/mol, XLogP of 21.17, 31 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(2-hydroxyphenyl)-1,3,5-triazin-2-yl]benzonitrile;2-[4,7-bis(3-methoxybutoxy)-1,3-benzodithiol-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile;[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate;2-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(hydroxymethyl)phenol is sourced from PubChem (CID 158382080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).