tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione)

C96H104N16O20 — CID 139197632

About tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione)

tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione) (PubChem CID 139197632) has the molecular formula C96H104N16O20 and a molecular weight of 1801.98 g/mol. Its IUPAC name is tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione).

Molecular Properties

• Compound Name: tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione)
• PubChem CID: 139197632
• Molecular Formula: C96H104N16O20
• Molecular Weight: 1801.98 g/mol
• Exact Mass: 1800.76
• IUPAC Name: tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione)
• SMILES: COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O
• InChI: InChI=1S/4C16H16O3.4C8H10N4O2/c4*1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12;4*1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4*3-11,17H,1-2H3;4*4H,1-3H3/b4*4-3+
• InChIKey: YYSKGSMXTMUVFN-UWYGGROQSA-N
• XLogP: 10.20
• TPSA: 402.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.98
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione)?

The IUPAC name of tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione) (CID 139197632) is tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione).

What is the SMILES notation for tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione)?

The canonical SMILES for tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione) is COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.

What is the InChIKey of tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione)?

The InChIKey is YYSKGSMXTMUVFN-UWYGGROQSA-N. The full InChI is InChI=1S/4C16H16O3.4C8H10N4O2/c4*1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12;4*1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4*3-11,17H,1-2H3;4*4H,1-3H3/b4*4-3+;;;;.

What are the key properties of tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione)?

tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione) has a molecular weight of 1801.98 g/mol, XLogP of 10.20, 16 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione) is sourced from PubChem (CID 139197632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).