3-ethyl-3-[5-[[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane

C60H68O6 — CID 137418163

About 3-ethyl-3-[5-[[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane

3-ethyl-3-[5-[[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane (PubChem CID 137418163) has the molecular formula C60H68O6 and a molecular weight of 885.20 g/mol. Its IUPAC name is 3-ethyl-3-[5-[[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane.

Molecular Properties

• Compound Name: 3-ethyl-3-[5-[[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane
• PubChem CID: 137418163
• Molecular Formula: C60H68O6
• Molecular Weight: 885.20 g/mol
• Exact Mass: 884.50
• IUPAC Name: 3-ethyl-3-[5-[[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane
• SMILES: CCC1(COCCCCCOCc2ccc(-c3ccc(-c4c5ccccc5c(-c5ccc(COCCCCCOCC6(CC)COC6)cc5)c5ccccc45)c4ccccc34)cc2)COC1
• InChI: InChI=1S/C60H68O6/c1-3-59(41-65-42-59)39-63-35-15-5-13-33-61-37-45-23-27-47(28-24-45)49-31-32-56(51-18-8-7-17-50(49)51)58-54-21-11-9-19-52(54)57(53-20-10-12-22-55(53)58)48-29-25-46(26-30-48)38-62-34-14-6-16-36-64-40-60(4-2)43-66-44-60/h7-12,17-32H,3-6,13-16,33-44H2,1-2H3
• InChIKey: UNIKIVIKKMPIDA-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.20
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[5-[[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane?

The IUPAC name of 3-ethyl-3-[5-[[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane (CID 137418163) is 3-ethyl-3-[5-[[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane.

What is the SMILES notation for 3-ethyl-3-[5-[[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane?

The canonical SMILES for 3-ethyl-3-[5-[[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane is CCC1(COCCCCCOCc2ccc(-c3ccc(-c4c5ccccc5c(-c5ccc(COCCCCCOCC6(CC)COC6)cc5)c5ccccc45)c4ccccc34)cc2)COC1.

What is the InChIKey of 3-ethyl-3-[5-[[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane?

The InChIKey is UNIKIVIKKMPIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68O6/c1-3-59(41-65-42-59)39-63-35-15-5-13-33-61-37-45-23-27-47(28-24-45)49-31-32-56(51-18-8-7-17-50(49)51)58-54-21-11-9-19-52(54)57(53-20-10-12-22-55(53)58)48-29-25-46(26-30-48)38-62-34-14-6-16-36-64-40-60(4-2)43-66-44-60/h7-12,17-32H,3-6,13-16,33-44H2,1-2H3.

What are the key properties of 3-ethyl-3-[5-[[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane?

3-ethyl-3-[5-[[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane has a molecular weight of 885.20 g/mol, XLogP of 14.41, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-3-[5-[[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane is sourced from PubChem (CID 137418163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).