2-(4-chloro-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-methoxybenzene-1,3-diol;2,4-dichloro-6-phenanthren-9-yl-1,3,5-triazine;5-methoxy-2-(4-methoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol

C66H44Cl3N9O7 — CID 165067957

About 2-(4-chloro-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-methoxybenzene-1,3-diol;2,4-dichloro-6-phenanthren-9-yl-1,3,5-triazine;5-methoxy-2-(4-methoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol

2-(4-chloro-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-methoxybenzene-1,3-diol;2,4-dichloro-6-phenanthren-9-yl-1,3,5-triazine;5-methoxy-2-(4-methoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol (PubChem CID 165067957) has the molecular formula C66H44Cl3N9O7 and a molecular weight of 1181.49 g/mol. Its IUPAC name is 2-(4-chloro-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-methoxybenzene-1,3-diol;2,4-dichloro-6-phenanthren-9-yl-1,3,5-triazine;5-methoxy-2-(4-methoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol.

Molecular Properties

• Compound Name: 2-(4-chloro-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-methoxybenzene-1,3-diol;2,4-dichloro-6-phenanthren-9-yl-1,3,5-triazine;5-methoxy-2-(4-methoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol
• PubChem CID: 165067957
• Molecular Formula: C66H44Cl3N9O7
• Molecular Weight: 1181.49 g/mol
• Exact Mass: 1179.24
• IUPAC Name: 2-(4-chloro-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-methoxybenzene-1,3-diol;2,4-dichloro-6-phenanthren-9-yl-1,3,5-triazine;5-methoxy-2-(4-methoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol
• SMILES: COc1cc(O)c(-c2nc(Cl)nc(-c3cc4ccccc4c4ccccc34)n2)c(O)c1.COc1cc(O)c(-c2nc(OC)nc(-c3cc4ccccc4c4ccccc34)n2)c(O)c1.Clc1nc(Cl)nc(-c2cc3ccccc3c3ccccc23)n1
• InChI: InChI=1S/C25H19N3O4.C24H16ClN3O3.C17H9Cl2N3/c1-31-15-12-20(29)22(21(30)13-15)24-26-23(27-25(28-24)32-2)19-11-14-7-3-4-8-16(14)17-9-5-6-10-18(17)19;1-31-14-11-19(29)21(20(30)12-14)23-26-22(27-24(25)28-23)18-10-13-6-2-3-7-15(13)16-8-4-5-9-17(16)18;18-16-20-15(21-17(19)22-16)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h3-13,29-30H,1-2H3;2-12,29-30H,1H3;1-9H
• InChIKey: SGWZYJVQWBQFSL-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 224.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.49
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-methoxybenzene-1,3-diol;2,4-dichloro-6-phenanthren-9-yl-1,3,5-triazine;5-methoxy-2-(4-methoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol?

The IUPAC name of 2-(4-chloro-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-methoxybenzene-1,3-diol;2,4-dichloro-6-phenanthren-9-yl-1,3,5-triazine;5-methoxy-2-(4-methoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol (CID 165067957) is 2-(4-chloro-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-methoxybenzene-1,3-diol;2,4-dichloro-6-phenanthren-9-yl-1,3,5-triazine;5-methoxy-2-(4-methoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol.

What is the SMILES notation for 2-(4-chloro-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-methoxybenzene-1,3-diol;2,4-dichloro-6-phenanthren-9-yl-1,3,5-triazine;5-methoxy-2-(4-methoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol?

The canonical SMILES for 2-(4-chloro-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-methoxybenzene-1,3-diol;2,4-dichloro-6-phenanthren-9-yl-1,3,5-triazine;5-methoxy-2-(4-methoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol is COc1cc(O)c(-c2nc(Cl)nc(-c3cc4ccccc4c4ccccc34)n2)c(O)c1.COc1cc(O)c(-c2nc(OC)nc(-c3cc4ccccc4c4ccccc34)n2)c(O)c1.Clc1nc(Cl)nc(-c2cc3ccccc3c3ccccc23)n1.

What is the InChIKey of 2-(4-chloro-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-methoxybenzene-1,3-diol;2,4-dichloro-6-phenanthren-9-yl-1,3,5-triazine;5-methoxy-2-(4-methoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol?

The InChIKey is SGWZYJVQWBQFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4.C24H16ClN3O3.C17H9Cl2N3/c1-31-15-12-20(29)22(21(30)13-15)24-26-23(27-25(28-24)32-2)19-11-14-7-3-4-8-16(14)17-9-5-6-10-18(17)19;1-31-14-11-19(29)21(20(30)12-14)23-26-22(27-24(25)28-23)18-10-13-6-2-3-7-15(13)16-8-4-5-9-17(16)18;18-16-20-15(21-17(19)22-16)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h3-13,29-30H,1-2H3;2-12,29-30H,1H3;1-9H.

What are the key properties of 2-(4-chloro-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-methoxybenzene-1,3-diol;2,4-dichloro-6-phenanthren-9-yl-1,3,5-triazine;5-methoxy-2-(4-methoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol?

2-(4-chloro-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-methoxybenzene-1,3-diol;2,4-dichloro-6-phenanthren-9-yl-1,3,5-triazine;5-methoxy-2-(4-methoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol has a molecular weight of 1181.49 g/mol, XLogP of 15.68, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-methoxybenzene-1,3-diol;2,4-dichloro-6-phenanthren-9-yl-1,3,5-triazine;5-methoxy-2-(4-methoxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol is sourced from PubChem (CID 165067957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).