2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[4-[2-[4-[3-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-2-hydroxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]-2-hydroxypropoxy]phenol

C77H78N6O8 — CID 176837689

About 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[4-[2-[4-[3-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-2-hydroxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]-2-hydroxypropoxy]phenol

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[4-[2-[4-[3-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-2-hydroxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]-2-hydroxypropoxy]phenol (PubChem CID 176837689) has the molecular formula C77H78N6O8 and a molecular weight of 1215.50 g/mol. Its IUPAC name is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[4-[2-[4-[3-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-2-hydroxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]-2-hydroxypropoxy]phenol.

Molecular Properties

• Compound Name: 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[4-[2-[4-[3-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-2-hydroxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]-2-hydroxypropoxy]phenol
• PubChem CID: 176837689
• Molecular Formula: C77H78N6O8
• Molecular Weight: 1215.50 g/mol
• Exact Mass: 1214.59
• IUPAC Name: 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[4-[2-[4-[3-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-2-hydroxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]-2-hydroxypropoxy]phenol
• SMILES: C=CCc1cc(C(C)(C)c2ccc(OCC(O)COc3ccc(-c4nc(-c5ccc(C)cc5C)nc(-c5ccc(C)cc5C)n4)c(O)c3)c(CC=C)c2)ccc1OCC(O)COc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1
• InChI: InChI=1S/C77H78N6O8/c1-13-15-53-37-55(21-31-69(53)90-43-57(84)41-88-59-23-29-65(67(86)39-59)75-80-71(61-25-17-45(3)33-49(61)7)78-72(81-75)62-26-18-46(4)34-50(62)8)77(11,12)56-22-32-70(54(38-56)16-14-2)91-44-58(85)42-89-60-24-30-66(68(87)40-60)76-82-73(63-27-19-47(5)35-51(63)9)79-74(83-76)64-28-20-48(6)36-52(64)10/h13-14,17-40,57-58,84-87H,1-2,15-16,41-44H2,3-12H3
• InChIKey: MQTIZMKIQRVPSJ-UHFFFAOYSA-N
• XLogP: 15.36
• TPSA: 195.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.50
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[4-[2-[4-[3-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-2-hydroxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]-2-hydroxypropoxy]phenol?

The IUPAC name of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[4-[2-[4-[3-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-2-hydroxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]-2-hydroxypropoxy]phenol (CID 176837689) is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[4-[2-[4-[3-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-2-hydroxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]-2-hydroxypropoxy]phenol.

What is the SMILES notation for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[4-[2-[4-[3-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-2-hydroxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]-2-hydroxypropoxy]phenol?

The canonical SMILES for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[4-[2-[4-[3-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-2-hydroxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]-2-hydroxypropoxy]phenol is C=CCc1cc(C(C)(C)c2ccc(OCC(O)COc3ccc(-c4nc(-c5ccc(C)cc5C)nc(-c5ccc(C)cc5C)n4)c(O)c3)c(CC=C)c2)ccc1OCC(O)COc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1.

What is the InChIKey of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[4-[2-[4-[3-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-2-hydroxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]-2-hydroxypropoxy]phenol?

The InChIKey is MQTIZMKIQRVPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H78N6O8/c1-13-15-53-37-55(21-31-69(53)90-43-57(84)41-88-59-23-29-65(67(86)39-59)75-80-71(61-25-17-45(3)33-49(61)7)78-72(81-75)62-26-18-46(4)34-50(62)8)77(11,12)56-22-32-70(54(38-56)16-14-2)91-44-58(85)42-89-60-24-30-66(68(87)40-60)76-82-73(63-27-19-47(5)35-51(63)9)79-74(83-76)64-28-20-48(6)36-52(64)10/h13-14,17-40,57-58,84-87H,1-2,15-16,41-44H2,3-12H3.

What are the key properties of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[4-[2-[4-[3-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-2-hydroxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]-2-hydroxypropoxy]phenol?

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[4-[2-[4-[3-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-2-hydroxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]-2-hydroxypropoxy]phenol has a molecular weight of 1215.50 g/mol, XLogP of 15.36, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-[4-[2-[4-[3-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-2-hydroxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]-2-hydroxypropoxy]phenol is sourced from PubChem (CID 176837689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).