1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine

C48H42N6O6 — CID 146036776

IUPAC1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine
SMILESCCOc1ccc(/N=C/c2ccc(Oc3nc(Oc4ccc(/C=N/c5ccc(OCC)cc5)cc4)nc(Oc4ccc(/C=N/c5ccc(OCC)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C48H42N6O6/c1-4-55-40-25-13-37(14-26-40)49-31-34-7-19-43(20-8-34)58-46-52-47(59-44-21-9-35(10-22-44)32-50-38-15-27-41(28-16-38)56-5-2)54-48(53-46)60-45-23-11-36(12-24-45)33-51-39-17-29-42(30-18-39)57-6-3/h7-33H,4-6H2,1-3H3/b49-31+,50-32+,51-33+
InChIKeyAPVPVDNKIATIEM-HEOGIFHKSA-N
MW798.90 g/mol
LogP11.70
Rot. Bonds18

About 1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine

1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine (PubChem CID 146036776) has the molecular formula C48H42N6O6 and a molecular weight of 798.90 g/mol. Its IUPAC name is 1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine
PubChem CID146036776
Molecular FormulaC48H42N6O6
Molecular Weight798.90 g/mol
Exact Mass798.32
IUPAC Name1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine
SMILESCCOc1ccc(/N=C/c2ccc(Oc3nc(Oc4ccc(/C=N/c5ccc(OCC)cc5)cc4)nc(Oc4ccc(/C=N/c5ccc(OCC)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C48H42N6O6/c1-4-55-40-25-13-37(14-26-40)49-31-34-7-19-43(20-8-34)58-46-52-47(59-44-21-9-35(10-22-44)32-50-38-15-27-41(28-16-38)56-5-2)54-48(53-46)60-45-23-11-36(12-24-45)33-51-39-17-29-42(30-18-39)57-6-3/h7-33H,4-6H2,1-3H3/b49-31+,50-32+,51-33+
InChIKeyAPVPVDNKIATIEM-HEOGIFHKSA-N
XLogP11.70
TPSA131.13 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.90
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine with MolForge

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Related Compounds

1-(4-ethoxyphenyl)-N-[4-[4-[(4-ethoxyphenyl)methylideneamino]phenoxy]phenyl]methanimine
CID 3287327
1-(4-ethoxyphenyl)-N-(4-methylphenyl)methanimine
CID 767226
1-(4-ethoxyphenyl)-N-phenylmethanimine
CID 555222
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
1-[4-[[4,6-bis[4-[[4-[methoxy(dimethyl)silyl]phenyl]iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-[4-[methoxy(dimethyl)silyl]phenyl]methanimine
CID 10396053
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
1-(4-ethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-5-yl)methanimine
CID 3408092
N-(3,5-dichlorophenyl)-1-(4-ethoxyphenyl)methanimine
CID 693665
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
1-(4-ethoxyphenyl)-N-(4-hexylphenyl)methanimine
CID 4065401
1-(4-ethoxyphenyl)-N-(4-hexadecylphenyl)methanimine
CID 86093718
1-(4-methoxyphenyl)-N-(4-propoxyphenyl)methanimine
CID 71354195

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine?
The IUPAC name of 1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine (CID 146036776) is 1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine.
What is the SMILES notation for 1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine?
The canonical SMILES for 1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine is CCOc1ccc(/N=C/c2ccc(Oc3nc(Oc4ccc(/C=N/c5ccc(OCC)cc5)cc4)nc(Oc4ccc(/C=N/c5ccc(OCC)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of 1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine?
The InChIKey is APVPVDNKIATIEM-HEOGIFHKSA-N. The full InChI is InChI=1S/C48H42N6O6/c1-4-55-40-25-13-37(14-26-40)49-31-34-7-19-43(20-8-34)58-46-52-47(59-44-21-9-35(10-22-44)32-50-38-15-27-41(28-16-38)56-5-2)54-48(53-46)60-45-23-11-36(12-24-45)33-51-39-17-29-42(30-18-39)57-6-3/h7-33H,4-6H2,1-3H3/b49-31+,50-32+,51-33+.
What are the key properties of 1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine?
1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine has a molecular weight of 798.90 g/mol, XLogP of 11.70, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4,6-bis[4-[(4-ethoxyphenyl)iminomethyl]phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-N-(4-ethoxyphenyl)methanimine is sourced from PubChem (CID 146036776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).