2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine

C78H108N12O3 — CID 91324154

IUPAC2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCOc1ccc(Nc2nc(Nc3ccc(OCCCCCCCCCCC)cc3)nc(Nc3ccc(OCCCCCCCCCCC)cc3)n2)cc1.Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)c1
InChIInChI=1S/C54H84N6O3.C24H24N6/c1-4-7-10-13-16-19-22-25-28-43-61-49-37-31-46(32-38-49)55-52-58-53(56-47-33-39-50(40-34-47)62-44-29-26-23-20-17-14-11-8-5-2)60-54(59-52)57-48-35-41-51(42-36-48)63-45-30-27-24-21-18-15-12-9-6-3;1-16-7-4-10-19(13-16)25-22-28-23(26-20-11-5-8-17(2)14-20)30-24(29-22)27-21-12-6-9-18(3)15-21/h31-42H,4-30,43-45H2,1-3H3,(H3,55,56,57,58,59,60);4-15H,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyPNSPBRVQDLMDQF-UHFFFAOYSA-N
MW1261.80 g/mol
LogP22.86
Rot. Bonds45

About 2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine

2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 91324154) has the molecular formula C78H108N12O3 and a molecular weight of 1261.80 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID91324154
Molecular FormulaC78H108N12O3
Molecular Weight1261.80 g/mol
Exact Mass1260.87
IUPAC Name2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCOc1ccc(Nc2nc(Nc3ccc(OCCCCCCCCCCC)cc3)nc(Nc3ccc(OCCCCCCCCCCC)cc3)n2)cc1.Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)c1
InChIInChI=1S/C54H84N6O3.C24H24N6/c1-4-7-10-13-16-19-22-25-28-43-61-49-37-31-46(32-38-49)55-52-58-53(56-47-33-39-50(40-34-47)62-44-29-26-23-20-17-14-11-8-5-2)60-54(59-52)57-48-35-41-51(42-36-48)63-45-30-27-24-21-18-15-12-9-6-3;1-16-7-4-10-19(13-16)25-22-28-23(26-20-11-5-8-17(2)14-20)30-24(29-22)27-21-12-6-9-18(3)15-21/h31-42H,4-30,43-45H2,1-3H3,(H3,55,56,57,58,59,60);4-15H,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyPNSPBRVQDLMDQF-UHFFFAOYSA-N
XLogP22.86
TPSA177.21 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds45
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001261.80
LogP ≤ 522.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Launch Full Analysis

Related Compounds

1,3,5-Triazine-2,4,6-triamine, N,N',N''-tris(4-methoxyphenyl)-
CID 4913922
4-[2-[[4-[4-[4-Amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 130227080
N~2~-benzyl-N~4~-(4-methoxyphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine
CID 44428372
N-(4-methoxyphenyl)-6-(piperidin-1-yl)-N'-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 1205238
2-N-(3,4-dimethylphenyl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 7192051
N2-(4-methoxyphenyl)-6-morpholino-N4-phenethyl-1,3,5-triazine-2,4-diamine
CID 42477738
4-N-(4-methoxyphenyl)-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 2833120
[4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate
CID 11295047
[4-[(4-ethoxyphenyl)carbamothioylsulfanyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-ethoxyphenyl)carbamodithioate
CID 11456252
[4-[(4-methoxyphenyl)carbamothioylsulfanyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-methoxyphenyl)carbamodithioate
CID 76315671
[4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl] N-(4-methoxyphenyl)carbamodithioate
CID 76326547
6-(cyclohexylmethoxy)-2-N,4-N-bis(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 21897053

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 91324154) is 2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCCOc1ccc(Nc2nc(Nc3ccc(OCCCCCCCCCCC)cc3)nc(Nc3ccc(OCCCCCCCCCCC)cc3)n2)cc1.Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)c1.
What is the InChIKey of 2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PNSPBRVQDLMDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84N6O3.C24H24N6/c1-4-7-10-13-16-19-22-25-28-43-61-49-37-31-46(32-38-49)55-52-58-53(56-47-33-39-50(40-34-47)62-44-29-26-23-20-17-14-11-8-5-2)60-54(59-52)57-48-35-41-51(42-36-48)63-45-30-27-24-21-18-15-12-9-6-3;1-16-7-4-10-19(13-16)25-22-28-23(26-20-11-5-8-17(2)14-20)30-24(29-22)27-21-12-6-9-18(3)15-21/h31-42H,4-30,43-45H2,1-3H3,(H3,55,56,57,58,59,60);4-15H,1-3H3,(H3,25,26,27,28,29,30).
What are the key properties of 2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1261.80 g/mol, XLogP of 22.86, 45 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 91324154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).