4-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol

C67H48N6O7 — CID 136632194

About 4-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol

4-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol (PubChem CID 136632194) has the molecular formula C67H48N6O7 and a molecular weight of 1049.16 g/mol. Its IUPAC name is 4-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol.

Molecular Properties

• Compound Name: 4-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol
• PubChem CID: 136632194
• Molecular Formula: C67H48N6O7
• Molecular Weight: 1049.16 g/mol
• Exact Mass: 1048.36
• IUPAC Name: 4-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol
• SMILES: Cc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)nc(-c3ccc(Oc4ccccc4)cc3)n2)c(O)c1.Oc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)nc(-c3ccc(Oc4ccccc4)cc3)n2)c(O)c1
• InChI: InChI=1S/C34H25N3O3.C33H23N3O4/c1-23-12-21-30(31(38)22-23)34-36-32(24-13-17-28(18-14-24)39-26-8-4-2-5-9-26)35-33(37-34)25-15-19-29(20-16-25)40-27-10-6-3-7-11-27;37-24-15-20-29(30(38)21-24)33-35-31(22-11-16-27(17-12-22)39-25-7-3-1-4-8-25)34-32(36-33)23-13-18-28(19-14-23)40-26-9-5-2-6-10-26/h2-22,38H,1H3;1-21,37-38H
• InChIKey: RMASNDCYTXUIPV-UHFFFAOYSA-N
• XLogP: 16.34
• TPSA: 174.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.16
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol?

The IUPAC name of 4-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol (CID 136632194) is 4-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol.

What is the SMILES notation for 4-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol?

The canonical SMILES for 4-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol is Cc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)nc(-c3ccc(Oc4ccccc4)cc3)n2)c(O)c1.Oc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)nc(-c3ccc(Oc4ccccc4)cc3)n2)c(O)c1.

What is the InChIKey of 4-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol?

The InChIKey is RMASNDCYTXUIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N3O3.C33H23N3O4/c1-23-12-21-30(31(38)22-23)34-36-32(24-13-17-28(18-14-24)39-26-8-4-2-5-9-26)35-33(37-34)25-15-19-29(20-16-25)40-27-10-6-3-7-11-27;37-24-15-20-29(30(38)21-24)33-35-31(22-11-16-27(17-12-22)39-25-7-3-1-4-8-25)34-32(36-33)23-13-18-28(19-14-23)40-26-9-5-2-6-10-26/h2-22,38H,1H3;1-21,37-38H.

What are the key properties of 4-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol?

4-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol has a molecular weight of 1049.16 g/mol, XLogP of 16.34, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol;2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-methylphenol is sourced from PubChem (CID 136632194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).