dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine)

C86H96N8O18 — CID 158674441

IUPACdimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine)
SMILESCOC(=O)CCC(=O)OC.COC(=O)CCCCC(=O)OC.COC(=O)c1ccc(C(=O)OC)cc1.COC(=O)c1ccccc1C(=O)OC.COc1ccc(Nc2nc(Cc3cccc(C)c3)nc(Cc3cccc(C)c3)n2)cc1.COc1ccc(Nc2nc(Cc3cccc(C)c3)nc(Cc3cccc(C)c3)n2)cc1
InChIInChI=1S/2C26H26N4O.2C10H10O4.C8H14O4.C6H10O4/c2*1-18-6-4-8-20(14-18)16-24-28-25(17-21-9-5-7-19(2)15-21)30-26(29-24)27-22-10-12-23(31-3)13-11-22;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;1-11-7(9)5-3-4-6-8(10)12-2;1-9-5(7)3-4-6(8)10-2/h2*4-15H,16-17H2,1-3H3,(H,27,28,29,30);2*3-6H,1-2H3;3-6H2,1-2H3;3-4H2,1-2H3
InChIKeyIEINBFGDVDOOMS-UHFFFAOYSA-N
MW1529.75 g/mol
LogP14.37
Rot. Bonds26

About dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine)

dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine) (PubChem CID 158674441) has the molecular formula C86H96N8O18 and a molecular weight of 1529.75 g/mol. Its IUPAC name is dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine).

Molecular Properties

Compound Namedimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine)
PubChem CID158674441
Molecular FormulaC86H96N8O18
Molecular Weight1529.75 g/mol
Exact Mass1528.68
IUPAC Namedimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine)
SMILESCOC(=O)CCC(=O)OC.COC(=O)CCCCC(=O)OC.COC(=O)c1ccc(C(=O)OC)cc1.COC(=O)c1ccccc1C(=O)OC.COc1ccc(Nc2nc(Cc3cccc(C)c3)nc(Cc3cccc(C)c3)n2)cc1.COc1ccc(Nc2nc(Cc3cccc(C)c3)nc(Cc3cccc(C)c3)n2)cc1
InChIInChI=1S/2C26H26N4O.2C10H10O4.C8H14O4.C6H10O4/c2*1-18-6-4-8-20(14-18)16-24-28-25(17-21-9-5-7-19(2)15-21)30-26(29-24)27-22-10-12-23(31-3)13-11-22;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;1-11-7(9)5-3-4-6-8(10)12-2;1-9-5(7)3-4-6(8)10-2/h2*4-15H,16-17H2,1-3H3,(H,27,28,29,30);2*3-6H,1-2H3;3-6H2,1-2H3;3-4H2,1-2H3
InChIKeyIEINBFGDVDOOMS-UHFFFAOYSA-N
XLogP14.37
TPSA330.26 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001529.75
LogP ≤ 514.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine)?
The IUPAC name of dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine) (CID 158674441) is dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine).
What is the SMILES notation for dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine)?
The canonical SMILES for dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine) is COC(=O)CCC(=O)OC.COC(=O)CCCCC(=O)OC.COC(=O)c1ccc(C(=O)OC)cc1.COC(=O)c1ccccc1C(=O)OC.COc1ccc(Nc2nc(Cc3cccc(C)c3)nc(Cc3cccc(C)c3)n2)cc1.COc1ccc(Nc2nc(Cc3cccc(C)c3)nc(Cc3cccc(C)c3)n2)cc1.
What is the InChIKey of dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine)?
The InChIKey is IEINBFGDVDOOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H26N4O.2C10H10O4.C8H14O4.C6H10O4/c2*1-18-6-4-8-20(14-18)16-24-28-25(17-21-9-5-7-19(2)15-21)30-26(29-24)27-22-10-12-23(31-3)13-11-22;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;1-11-7(9)5-3-4-6-8(10)12-2;1-9-5(7)3-4-6(8)10-2/h2*4-15H,16-17H2,1-3H3,(H,27,28,29,30);2*3-6H,1-2H3;3-6H2,1-2H3;3-4H2,1-2H3.
What are the key properties of dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine)?
dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine) has a molecular weight of 1529.75 g/mol, XLogP of 14.37, 26 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,4-dicarboxylate;dimethyl butanedioate;dimethyl hexanedioate;bis(N-(4-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine) is sourced from PubChem (CID 158674441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).