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

C78H108N12O3 — CID 91139092

About 2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N-(3-undecoxyphenyl)-4-N,6-N-bis(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-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 91139092) 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-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 91139092
• Molecular Formula: C78H108N12O3
• Molecular Weight: 1261.80 g/mol
• Exact Mass: 1260.87
• IUPAC Name: 2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: CCCCCCCCCCCOc1ccc(Nc2nc(Nc3ccc(OCCCCCCCCCCC)cc3)nc(Nc3cccc(OCCCCCCCCCCC)c3)n2)cc1.Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)c1
• InChI: InChI=1S/C54H84N6O3.C24H24N6/c1-4-7-10-13-16-19-22-25-28-42-61-49-38-34-46(35-39-49)55-52-58-53(56-47-36-40-50(41-37-47)62-43-29-26-23-20-17-14-11-8-5-2)60-54(59-52)57-48-32-31-33-51(45-48)63-44-30-27-24-21-18-15-12-9-6-3;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/h31-41,45H,4-30,42-44H2,1-3H3,(H3,55,56,57,58,59,60);4-15H,1-3H3,(H3,25,26,27,28,29,30)
• InChIKey: BIOSADZAKRYCGK-UHFFFAOYSA-N
• XLogP: 22.86
• TPSA: 177.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 45
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1261.80
LogP ≤ 5	22.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

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-(3-undecoxyphenyl)-4-N,6-N-bis(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-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 91139092) is 2-N,4-N,6-N-tris(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N-(3-undecoxyphenyl)-4-N,6-N-bis(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-(3-undecoxyphenyl)-4-N,6-N-bis(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-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCCOc1ccc(Nc2nc(Nc3ccc(OCCCCCCCCCCC)cc3)nc(Nc3cccc(OCCCCCCCCCCC)c3)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-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is BIOSADZAKRYCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84N6O3.C24H24N6/c1-4-7-10-13-16-19-22-25-28-42-61-49-38-34-46(35-39-49)55-52-58-53(56-47-36-40-50(41-37-47)62-43-29-26-23-20-17-14-11-8-5-2)60-54(59-52)57-48-32-31-33-51(45-48)63-44-30-27-24-21-18-15-12-9-6-3;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/h31-41,45H,4-30,42-44H2,1-3H3,(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-(3-undecoxyphenyl)-4-N,6-N-bis(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-(3-undecoxyphenyl)-4-N,6-N-bis(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-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 91139092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).