6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine

C69H113N5O6 — CID 91807023

About 6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine

6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 91807023) has the molecular formula C69H113N5O6 and a molecular weight of 1108.69 g/mol. Its IUPAC name is 6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 91807023
• Molecular Formula: C69H113N5O6
• Molecular Weight: 1108.69 g/mol
• Exact Mass: 1107.87
• IUPAC Name: 6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
• SMILES: CCCCCCCCOc1cc(Nc2nc(Nc3cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c3)nc(-c3ccccc3)n2)cc(OCCCCCCCC)c1OCCCCCCCC
• InChI: InChI=1S/C69H113N5O6/c1-7-13-19-25-31-40-48-75-61-54-59(55-62(76-49-41-32-26-20-14-8-2)65(61)79-52-44-35-29-23-17-11-5)70-68-72-67(58-46-38-37-39-47-58)73-69(74-68)71-60-56-63(77-50-42-33-27-21-15-9-3)66(80-53-45-36-30-24-18-12-6)64(57-60)78-51-43-34-28-22-16-10-4/h37-39,46-47,54-57H,7-36,40-45,48-53H2,1-6H3,(H2,70,71,72,73,74)
• InChIKey: KGYSUEAZPRZJDW-UHFFFAOYSA-N
• XLogP: 21.46
• TPSA: 118.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 53
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.69
LogP ≤ 5	21.46
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-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 91807023) is 6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine is CCCCCCCCOc1cc(Nc2nc(Nc3cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c3)nc(-c3ccccc3)n2)cc(OCCCCCCCC)c1OCCCCCCCC.

What is the InChIKey of 6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine?

The InChIKey is KGYSUEAZPRZJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H113N5O6/c1-7-13-19-25-31-40-48-75-61-54-59(55-62(76-49-41-32-26-20-14-8-2)65(61)79-52-44-35-29-23-17-11-5)70-68-72-67(58-46-38-37-39-47-58)73-69(74-68)71-60-56-63(77-50-42-33-27-21-15-9-3)66(80-53-45-36-30-24-18-12-6)64(57-60)78-51-43-34-28-22-16-10-4/h37-39,46-47,54-57H,7-36,40-45,48-53H2,1-6H3,(H2,70,71,72,73,74).

What are the key properties of 6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine?

6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 1108.69 g/mol, XLogP of 21.46, 53 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 91807023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).