3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane

C49H52N6O8 — CID 159687313

IUPAC3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane
SMILESC.COCCOc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(OCCOC)cc5)c(-c5ccc(OCCOC)cc5)n4)cc3)nc2-c2ccc(OCCOC)cc2)cc1
InChIInChI=1S/C48H48N6O8.CH4/c1-55-25-29-59-39-17-9-33(10-18-39)43-45(35-13-21-41(22-14-35)61-31-27-57-3)51-53-47(49-43)37-5-7-38(8-6-37)48-50-44(34-11-19-40(20-12-34)60-30-26-56-2)46(52-54-48)36-15-23-42(24-16-36)62-32-28-58-4;/h5-24H,25-32H2,1-4H3;1H4
InChIKeyMVYPWCRHNUEVKY-UHFFFAOYSA-N
MW852.99 g/mol
LogP8.80
Rot. Bonds22

About 3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane

3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane (PubChem CID 159687313) has the molecular formula C49H52N6O8 and a molecular weight of 852.99 g/mol. Its IUPAC name is 3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane.

Molecular Properties

Compound Name3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane
PubChem CID159687313
Molecular FormulaC49H52N6O8
Molecular Weight852.99 g/mol
Exact Mass852.38
IUPAC Name3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane
SMILESC.COCCOc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(OCCOC)cc5)c(-c5ccc(OCCOC)cc5)n4)cc3)nc2-c2ccc(OCCOC)cc2)cc1
InChIInChI=1S/C48H48N6O8.CH4/c1-55-25-29-59-39-17-9-33(10-18-39)43-45(35-13-21-41(22-14-35)61-31-27-57-3)51-53-47(49-43)37-5-7-38(8-6-37)48-50-44(34-11-19-40(20-12-34)60-30-26-56-2)46(52-54-48)36-15-23-42(24-16-36)62-32-28-58-4;/h5-24H,25-32H2,1-4H3;1H4
InChIKeyMVYPWCRHNUEVKY-UHFFFAOYSA-N
XLogP8.80
TPSA151.18 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.99
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane with MolForge

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Related Compounds

1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
1-chloro-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene
CID 71108634
4-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]-N,N-dimethylaniline;1,2,4-triazine
CID 159673771
5-decyl-2-[4-(2-methoxyethoxy)phenyl]pyrimidine
CID 19891536
1-[4-(2-methoxyethoxy)phenyl]-N,N-dimethylmethanamine
CID 166879761
6-[4-(2-methoxyethoxy)phenyl]pyridazin-3-amine
CID 96662586
6-[4-(2-methoxyethoxy)phenyl]-7H-purine
CID 122559987
[4-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]hydrazine
CID 95471163
[3-[4-(2-methoxyethoxy)phenyl]-1-methylpyrazol-4-yl]methanamine
CID 79485113
6-[4-(2-methoxyethoxy)phenyl]-N-methylpyridazin-3-amine
CID 98016971
4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-amine
CID 95450329
[5-[4-(2-methoxyethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methanamine
CID 98017803

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane?
The IUPAC name of 3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane (CID 159687313) is 3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane.
What is the SMILES notation for 3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane?
The canonical SMILES for 3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane is C.COCCOc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(OCCOC)cc5)c(-c5ccc(OCCOC)cc5)n4)cc3)nc2-c2ccc(OCCOC)cc2)cc1.
What is the InChIKey of 3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane?
The InChIKey is MVYPWCRHNUEVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N6O8.CH4/c1-55-25-29-59-39-17-9-33(10-18-39)43-45(35-13-21-41(22-14-35)61-31-27-57-3)51-53-47(49-43)37-5-7-38(8-6-37)48-50-44(34-11-19-40(20-12-34)60-30-26-56-2)46(52-54-48)36-15-23-42(24-16-36)62-32-28-58-4;/h5-24H,25-32H2,1-4H3;1H4.
What are the key properties of 3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane?
3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane has a molecular weight of 852.99 g/mol, XLogP of 8.80, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazin-3-yl]phenyl]-5,6-bis[4-(2-methoxyethoxy)phenyl]-1,2,4-triazine;methane is sourced from PubChem (CID 159687313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).