6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine

C154H283N5O6 — CID 90869407

About 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine

6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 90869407) has the molecular formula C154H283N5O6 and a molecular weight of 2300.99 g/mol. Its IUPAC name is 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 90869407
• Molecular Formula: C154H283N5O6
• Molecular Weight: 2300.99 g/mol
• Exact Mass: 2299.20
• IUPAC Name: 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine
• SMILES: CCCCCCCCCCCCCCCCCCCCCCOc1cc(Nc2nc(Nc3cc(OCCCCCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCCCCCC)c3)nc(-c3ccc(C)cc3)n2)cc(OCCCCCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C154H283N5O6/c1-8-14-20-26-32-38-44-50-56-62-68-74-80-86-92-98-104-110-116-122-132-160-146-138-144(139-147(161-133-123-117-111-105-99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-2)150(146)164-136-126-120-114-108-102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-5)155-153-157-152(143-130-128-142(7)129-131-143)158-154(159-153)156-145-140-148(162-134-124-118-112-106-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-3)151(165-137-127-121-115-109-103-97-91-85-79-73-67-61-55-49-43-37-31-25-19-13-6)149(141-145)163-135-125-119-113-107-101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-4/h128-131,138-141H,8-127,132-137H2,1-7H3,(H2,155,156,157,158,159)
• InChIKey: GWGRBMHGUJJFKZ-UHFFFAOYSA-N
• XLogP: 54.54
• TPSA: 118.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 137
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2300.99
LogP ≤ 5	54.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine (CID 90869407) is 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine is CCCCCCCCCCCCCCCCCCCCCCOc1cc(Nc2nc(Nc3cc(OCCCCCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCCCCCC)c3)nc(-c3ccc(C)cc3)n2)cc(OCCCCCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is GWGRBMHGUJJFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C154H283N5O6/c1-8-14-20-26-32-38-44-50-56-62-68-74-80-86-92-98-104-110-116-122-132-160-146-138-144(139-147(161-133-123-117-111-105-99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-2)150(146)164-136-126-120-114-108-102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-5)155-153-157-152(143-130-128-142(7)129-131-143)158-154(159-153)156-145-140-148(162-134-124-118-112-106-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-3)151(165-137-127-121-115-109-103-97-91-85-79-73-67-61-55-49-43-37-31-25-19-13-6)149(141-145)163-135-125-119-113-107-101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-4/h128-131,138-141H,8-127,132-137H2,1-7H3,(H2,155,156,157,158,159).

What are the key properties of 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine?

6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 2300.99 g/mol, XLogP of 54.54, 137 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tri(docosoxy)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 90869407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).