[3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methyl selenocyanate

C58H59NO14Se — CID 15891041

About [3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methyl selenocyanate

[3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methyl selenocyanate (PubChem CID 15891041) has the molecular formula C58H59NO14Se and a molecular weight of 1073.06 g/mol. Its IUPAC name is [3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methyl selenocyanate.

Molecular Properties

• Compound Name: [3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methyl selenocyanate
• PubChem CID: 15891041
• Molecular Formula: C58H59NO14Se
• Molecular Weight: 1073.06 g/mol
• Exact Mass: 1073.31
• IUPAC Name: [3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methyl selenocyanate
• SMILES: COc1cc(COc2cc(COc3cc(C[Se]C#N)cc(OCc4cc(OCc5cc(OC)cc(OC)c5)cc(OCc5cc(OC)cc(OC)c5)c4)c3)cc(OCc3cc(OC)cc(OC)c3)c2)cc(OC)c1
• InChI: InChI=1S/C58H59NO14Se/c1-60-45-9-38(10-46(23-45)61-2)30-68-53-17-42(18-54(27-53)69-31-39-11-47(62-3)24-48(12-39)63-4)34-72-57-21-44(36-74-37-59)22-58(29-57)73-35-43-19-55(70-32-40-13-49(64-5)25-50(14-40)65-6)28-56(20-43)71-33-41-15-51(66-7)26-52(16-41)67-8/h9-29H,30-36H2,1-8H3
• InChIKey: GHUKEMJBYWXFHS-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 153.01 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.06
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methyl selenocyanate?

The IUPAC name of [3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methyl selenocyanate (CID 15891041) is [3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methyl selenocyanate.

What is the SMILES notation for [3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methyl selenocyanate?

The canonical SMILES for [3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methyl selenocyanate is COc1cc(COc2cc(COc3cc(C[Se]C#N)cc(OCc4cc(OCc5cc(OC)cc(OC)c5)cc(OCc5cc(OC)cc(OC)c5)c4)c3)cc(OCc3cc(OC)cc(OC)c3)c2)cc(OC)c1.

What is the InChIKey of [3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methyl selenocyanate?

The InChIKey is GHUKEMJBYWXFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59NO14Se/c1-60-45-9-38(10-46(23-45)61-2)30-68-53-17-42(18-54(27-53)69-31-39-11-47(62-3)24-48(12-39)63-4)34-72-57-21-44(36-74-37-59)22-58(29-57)73-35-43-19-55(70-32-40-13-49(64-5)25-50(14-40)65-6)28-56(20-43)71-33-41-15-51(66-7)26-52(16-41)67-8/h9-29H,30-36H2,1-8H3.

What are the key properties of [3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methyl selenocyanate?

[3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methyl selenocyanate has a molecular weight of 1073.06 g/mol, XLogP of 10.91, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methyl selenocyanate is sourced from PubChem (CID 15891041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).