1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole

C46H47N3O6 — CID 102367146

IUPAC1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole
SMILESCCOc1cc(C)c(OCc2cn(Cc3c4ccccc4cc4ccccc34)nn2)cc1Cc1cc(OC)c(Cc2cc(OC)c(C)cc2OC)cc1OC
InChIInChI=1S/C46H47N3O6/c1-8-54-46-18-30(3)42(55-28-37-26-49(48-47-37)27-40-38-15-11-9-13-31(38)19-32-14-10-12-16-39(32)40)23-36(46)21-35-25-44(52-6)34(24-45(35)53-7)20-33-22-41(50-4)29(2)17-43(33)51-5/h9-19,22-26H,8,20-21,27-28H2,1-7H3
InChIKeyDVPCZFIHXNHPQT-UHFFFAOYSA-N
MW737.90 g/mol
LogP9.44
Rot. Bonds15

About 1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole

1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole (PubChem CID 102367146) has the molecular formula C46H47N3O6 and a molecular weight of 737.90 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole.

Molecular Properties

Compound Name1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole
PubChem CID102367146
Molecular FormulaC46H47N3O6
Molecular Weight737.90 g/mol
Exact Mass737.35
IUPAC Name1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole
SMILESCCOc1cc(C)c(OCc2cn(Cc3c4ccccc4cc4ccccc34)nn2)cc1Cc1cc(OC)c(Cc2cc(OC)c(C)cc2OC)cc1OC
InChIInChI=1S/C46H47N3O6/c1-8-54-46-18-30(3)42(55-28-37-26-49(48-47-37)27-40-38-15-11-9-13-31(38)19-32-14-10-12-16-39(32)40)23-36(46)21-35-25-44(52-6)34(24-45(35)53-7)20-33-22-41(50-4)29(2)17-43(33)51-5/h9-19,22-26H,8,20-21,27-28H2,1-7H3
InChIKeyDVPCZFIHXNHPQT-UHFFFAOYSA-N
XLogP9.44
TPSA86.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.90
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(anthracen-9-ylmethyl)-4-[(2,6-dimethylphenoxy)methyl]triazole
CID 102327774
4-[(1-benzyltriazol-4-yl)methoxy]-3-ethoxybenzaldehyde
CID 83525282
2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]triazol-4-yl]ethanol
CID 62400404
1-[3-[4-[(2-ethoxyphenoxy)methyl]triazol-1-yl]propyl]indole
CID 132837795
[2-[(1-methyltriazol-4-yl)methoxy]naphthalen-1-yl]methanamine
CID 107041260
1-methyl-4-(naphthalen-1-yloxymethyl)triazole
CID 102499478
N-benzyl-2-[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]acetamide
CID 100830188
1-(anthracen-9-ylmethyl)-4-(2-chlorophenyl)triazole
CID 50999013
1-ethyl-4-[2-(4-methoxy-2,5-dimethylphenyl)butyl]triazole
CID 112717955
(Z)-4-amino-1-[[27-[(Z)-4-amino-2-oxo-4-phenylbut-3-enoxy]-26-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-28-[[1-(1,2,3,4-tetrahydroanthracen-9-ylmethyl)triazol-4-yl]methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]-4-phenylbut-3-en-2-one
CID 139251402
ethyl 4-methoxy-3-(naphthalen-1-ylmethoxy)benzoate
CID 91682838
2,3,13-trimethoxy-5-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxy]-[1,3]benzodioxolo[5,6-c]phenanthridine
CID 178123073

Frequently Asked Questions

What is the IUPAC name of 1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole?
The IUPAC name of 1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole (CID 102367146) is 1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole.
What is the SMILES notation for 1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole?
The canonical SMILES for 1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole is CCOc1cc(C)c(OCc2cn(Cc3c4ccccc4cc4ccccc34)nn2)cc1Cc1cc(OC)c(Cc2cc(OC)c(C)cc2OC)cc1OC.
What is the InChIKey of 1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole?
The InChIKey is DVPCZFIHXNHPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47N3O6/c1-8-54-46-18-30(3)42(55-28-37-26-49(48-47-37)27-40-38-15-11-9-13-31(38)19-32-14-10-12-16-39(32)40)23-36(46)21-35-25-44(52-6)34(24-45(35)53-7)20-33-22-41(50-4)29(2)17-43(33)51-5/h9-19,22-26H,8,20-21,27-28H2,1-7H3.
What are the key properties of 1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole?
1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole has a molecular weight of 737.90 g/mol, XLogP of 9.44, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anthracen-9-ylmethyl)-4-[[5-[[4-[(2,5-dimethoxy-4-methylphenyl)methyl]-2,5-dimethoxyphenyl]methyl]-4-ethoxy-2-methylphenoxy]methyl]triazole is sourced from PubChem (CID 102367146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).