tris(2-ethylhexyl) 1,6,7,12-tetrachloro-10-[2-ethylhexoxy(hydroxy)methyl]perylene-3,4,9-tricarboxylate

C56H74Cl4O8 — CID 167265644

About tris(2-ethylhexyl) 1,6,7,12-tetrachloro-10-[2-ethylhexoxy(hydroxy)methyl]perylene-3,4,9-tricarboxylate

tris(2-ethylhexyl) 1,6,7,12-tetrachloro-10-[2-ethylhexoxy(hydroxy)methyl]perylene-3,4,9-tricarboxylate (PubChem CID 167265644) has the molecular formula C56H74Cl4O8 and a molecular weight of 1017.01 g/mol. Its IUPAC name is tris(2-ethylhexyl) 1,6,7,12-tetrachloro-10-[2-ethylhexoxy(hydroxy)methyl]perylene-3,4,9-tricarboxylate.

Molecular Properties

• Compound Name: tris(2-ethylhexyl) 1,6,7,12-tetrachloro-10-[2-ethylhexoxy(hydroxy)methyl]perylene-3,4,9-tricarboxylate
• PubChem CID: 167265644
• Molecular Formula: C56H74Cl4O8
• Molecular Weight: 1017.01 g/mol
• Exact Mass: 1014.41
• IUPAC Name: tris(2-ethylhexyl) 1,6,7,12-tetrachloro-10-[2-ethylhexoxy(hydroxy)methyl]perylene-3,4,9-tricarboxylate
• SMILES: CCCCC(CC)COC(=O)c1cc(Cl)c2c3c(Cl)cc(C(=O)OCC(CC)CCCC)c4c(C(O)OCC(CC)CCCC)cc(Cl)c(c5c(Cl)cc(C(=O)OCC(CC)CCCC)c1c25)c43
• InChI: InChI=1S/C56H74Cl4O8/c1-9-17-21-33(13-5)29-65-53(61)37-25-41(57)47-49-43(59)27-39(55(63)67-31-35(15-7)23-19-11-3)46-40(56(64)68-32-36(16-8)24-20-12-4)28-44(60)50(52(46)49)48-42(58)26-38(45(37)51(47)48)54(62)66-30-34(14-6)22-18-10-2/h25-28,33-36,53,61H,9-24,29-32H2,1-8H3
• InChIKey: SOVJPVVIZJCFCS-UHFFFAOYSA-N
• XLogP: 17.69
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.01
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(2-ethylhexyl) 1,6,7,12-tetrachloro-10-[2-ethylhexoxy(hydroxy)methyl]perylene-3,4,9-tricarboxylate?

The IUPAC name of tris(2-ethylhexyl) 1,6,7,12-tetrachloro-10-[2-ethylhexoxy(hydroxy)methyl]perylene-3,4,9-tricarboxylate (CID 167265644) is tris(2-ethylhexyl) 1,6,7,12-tetrachloro-10-[2-ethylhexoxy(hydroxy)methyl]perylene-3,4,9-tricarboxylate.

What is the SMILES notation for tris(2-ethylhexyl) 1,6,7,12-tetrachloro-10-[2-ethylhexoxy(hydroxy)methyl]perylene-3,4,9-tricarboxylate?

The canonical SMILES for tris(2-ethylhexyl) 1,6,7,12-tetrachloro-10-[2-ethylhexoxy(hydroxy)methyl]perylene-3,4,9-tricarboxylate is CCCCC(CC)COC(=O)c1cc(Cl)c2c3c(Cl)cc(C(=O)OCC(CC)CCCC)c4c(C(O)OCC(CC)CCCC)cc(Cl)c(c5c(Cl)cc(C(=O)OCC(CC)CCCC)c1c25)c43.

What is the InChIKey of tris(2-ethylhexyl) 1,6,7,12-tetrachloro-10-[2-ethylhexoxy(hydroxy)methyl]perylene-3,4,9-tricarboxylate?

The InChIKey is SOVJPVVIZJCFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74Cl4O8/c1-9-17-21-33(13-5)29-65-53(61)37-25-41(57)47-49-43(59)27-39(55(63)67-31-35(15-7)23-19-11-3)46-40(56(64)68-32-36(16-8)24-20-12-4)28-44(60)50(52(46)49)48-42(58)26-38(45(37)51(47)48)54(62)66-30-34(14-6)22-18-10-2/h25-28,33-36,53,61H,9-24,29-32H2,1-8H3.

What are the key properties of tris(2-ethylhexyl) 1,6,7,12-tetrachloro-10-[2-ethylhexoxy(hydroxy)methyl]perylene-3,4,9-tricarboxylate?

tris(2-ethylhexyl) 1,6,7,12-tetrachloro-10-[2-ethylhexoxy(hydroxy)methyl]perylene-3,4,9-tricarboxylate has a molecular weight of 1017.01 g/mol, XLogP of 17.69, 29 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-ethylhexyl) 1,6,7,12-tetrachloro-10-[2-ethylhexoxy(hydroxy)methyl]perylene-3,4,9-tricarboxylate is sourced from PubChem (CID 167265644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).