4-[[4,6-bis(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde

C30H27N3O12 — CID 141253857

IUPAC4-[[4,6-bis(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1Oc1nc(Oc2c(OC)cc(C=O)cc2OC)nc(Oc2c(OC)cc(C=O)cc2OC)n1
InChIInChI=1S/C30H27N3O12/c1-37-19-7-16(13-34)8-20(38-2)25(19)43-28-31-29(44-26-21(39-3)9-17(14-35)10-22(26)40-4)33-30(32-28)45-27-23(41-5)11-18(15-36)12-24(27)42-6/h7-15H,1-6H3
InChIKeySDMIXRKGUQPUFF-UHFFFAOYSA-N
MW621.56 g/mol
LogP4.74
Rot. Bonds15

About 4-[[4,6-bis(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde

4-[[4,6-bis(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde (PubChem CID 141253857) has the molecular formula C30H27N3O12 and a molecular weight of 621.56 g/mol. Its IUPAC name is 4-[[4,6-bis(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name4-[[4,6-bis(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde
PubChem CID141253857
Molecular FormulaC30H27N3O12
Molecular Weight621.56 g/mol
Exact Mass621.16
IUPAC Name4-[[4,6-bis(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1Oc1nc(Oc2c(OC)cc(C=O)cc2OC)nc(Oc2c(OC)cc(C=O)cc2OC)n1
InChIInChI=1S/C30H27N3O12/c1-37-19-7-16(13-34)8-20(38-2)25(19)43-28-31-29(44-26-21(39-3)9-17(14-35)10-22(26)40-4)33-30(32-28)45-27-23(41-5)11-18(15-36)12-24(27)42-6/h7-15H,1-6H3
InChIKeySDMIXRKGUQPUFF-UHFFFAOYSA-N
XLogP4.74
TPSA172.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.56
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-Tris(4-formylphenoxy)-1,3,5-triazine
CID 11744003
3,3',3''-[1,3,5-Triazine-2,4,6-triyltris(oxy)]tribenzaldehyde
CID 14044295
2,4,6-Tris-(2-methoxy-4-formyl-phenoxy)-1,3,5-triazine
CID 172636233
(E)-3-[4-[[4,6-bis[4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 73346185
(E)-3-[4-[[4,6-bis[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 73355294
2-(4-Methoxybenzoyloxy)-4,6-diphenoxy-1,3,5-triazine
CID 129696183
4-Methoxybenzoic acid 4,6-dibenzyloxy-[1,3,5]triazin-2-yl ester
CID 129830860
Dimethyl 6,6'-bis(benzyloxy)-5,5'-dimethoxy)-3,3'-(6-methoxy-1,3,5-triazine-2,4-diyldioxy)dibenzoate
CID 139071442
Methyl 3,5-bis[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-(2,3,4,5,6-pentafluorophenoxy)benzoate
CID 57337655
Trimethyl 4,4',4''-[1,3,5-triazine-2,4,6-triyltris(oxy)]tribenzoate
CID 3094623
Triethyl 4,4',4''-[1,3,5-triazine-2,4,6-triyltris(oxy)]tribenzoate
CID 14044296
4-[(4,6-Dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxybenzaldehyde
CID 85541069

Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde?
The IUPAC name of 4-[[4,6-bis(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde (CID 141253857) is 4-[[4,6-bis(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde.
What is the SMILES notation for 4-[[4,6-bis(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde?
The canonical SMILES for 4-[[4,6-bis(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde is COc1cc(C=O)cc(OC)c1Oc1nc(Oc2c(OC)cc(C=O)cc2OC)nc(Oc2c(OC)cc(C=O)cc2OC)n1.
What is the InChIKey of 4-[[4,6-bis(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde?
The InChIKey is SDMIXRKGUQPUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O12/c1-37-19-7-16(13-34)8-20(38-2)25(19)43-28-31-29(44-26-21(39-3)9-17(14-35)10-22(26)40-4)33-30(32-28)45-27-23(41-5)11-18(15-36)12-24(27)42-6/h7-15H,1-6H3.
What are the key properties of 4-[[4,6-bis(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde?
4-[[4,6-bis(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde has a molecular weight of 621.56 g/mol, XLogP of 4.74, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis(4-formyl-2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]oxy]-3,5-dimethoxybenzaldehyde is sourced from PubChem (CID 141253857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).