4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine

C60H56N12O14 — CID 161305505

IUPAC4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine
SMILESCOc1cc(-c2c[n+]([O-])c(-c3cccc(-c4nnc(-c5cc(OC)c(OC)c(OC)c5)c[n+]4[O-])c3)nn2)cc(OC)c1OC.COc1cc(-c2cnc(-c3cccc(-c4ncc(-c5cc(OC)c(OC)c(OC)c5)nn4)c3)nn2)cc(OC)c1OC
InChIInChI=1S/C30H28N6O8.C30H28N6O6/c1-39-23-11-19(12-24(40-2)27(23)43-5)21-15-35(37)29(33-31-21)17-8-7-9-18(10-17)30-34-32-22(16-36(30)38)20-13-25(41-3)28(44-6)26(14-20)42-4;1-37-23-11-19(12-24(38-2)27(23)41-5)21-15-31-29(35-33-21)17-8-7-9-18(10-17)30-32-16-22(34-36-30)20-13-25(39-3)28(42-6)26(14-20)40-4/h7-16H,1-6H3;7-16H,1-6H3
InChIKeyVIEQTCOOMNVHKW-UHFFFAOYSA-N
MW1169.18 g/mol
LogP8.03
Rot. Bonds20

About 4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine

4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine (PubChem CID 161305505) has the molecular formula C60H56N12O14 and a molecular weight of 1169.18 g/mol. Its IUPAC name is 4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine.

Molecular Properties

Compound Name4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine
PubChem CID161305505
Molecular FormulaC60H56N12O14
Molecular Weight1169.18 g/mol
Exact Mass1168.40
IUPAC Name4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine
SMILESCOc1cc(-c2c[n+]([O-])c(-c3cccc(-c4nnc(-c5cc(OC)c(OC)c(OC)c5)c[n+]4[O-])c3)nn2)cc(OC)c1OC.COc1cc(-c2cnc(-c3cccc(-c4ncc(-c5cc(OC)c(OC)c(OC)c5)nn4)c3)nn2)cc(OC)c1OC
InChIInChI=1S/C30H28N6O8.C30H28N6O6/c1-39-23-11-19(12-24(40-2)27(23)43-5)21-15-35(37)29(33-31-21)17-8-7-9-18(10-17)30-34-32-22(16-36(30)38)20-13-25(41-3)28(44-6)26(14-20)42-4;1-37-23-11-19(12-24(38-2)27(23)41-5)21-15-31-29(35-33-21)17-8-7-9-18(10-17)30-32-16-22(34-36-30)20-13-25(39-3)28(42-6)26(14-20)40-4/h7-16H,1-6H3;7-16H,1-6H3
InChIKeyVIEQTCOOMNVHKW-UHFFFAOYSA-N
XLogP8.03
TPSA293.54 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.18
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine?
The IUPAC name of 4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine (CID 161305505) is 4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine.
What is the SMILES notation for 4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine?
The canonical SMILES for 4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine is COc1cc(-c2c[n+]([O-])c(-c3cccc(-c4nnc(-c5cc(OC)c(OC)c(OC)c5)c[n+]4[O-])c3)nn2)cc(OC)c1OC.COc1cc(-c2cnc(-c3cccc(-c4ncc(-c5cc(OC)c(OC)c(OC)c5)nn4)c3)nn2)cc(OC)c1OC.
What is the InChIKey of 4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine?
The InChIKey is VIEQTCOOMNVHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O8.C30H28N6O6/c1-39-23-11-19(12-24(40-2)27(23)43-5)21-15-35(37)29(33-31-21)17-8-7-9-18(10-17)30-34-32-22(16-36(30)38)20-13-25(41-3)28(44-6)26(14-20)42-4;1-37-23-11-19(12-24(38-2)27(23)41-5)21-15-31-29(35-33-21)17-8-7-9-18(10-17)30-32-16-22(34-36-30)20-13-25(39-3)28(42-6)26(14-20)40-4/h7-16H,1-6H3;7-16H,1-6H3.
What are the key properties of 4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine?
4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine has a molecular weight of 1169.18 g/mol, XLogP of 8.03, 20 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxido-3-[3-[4-oxido-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium-3-yl]phenyl]-6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-4-ium;6-(3,4,5-trimethoxyphenyl)-3-[3-[6-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]phenyl]-1,2,4-triazine is sourced from PubChem (CID 161305505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).