3-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine

C85H70N2O4 — CID 58676162

About 3-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine

3-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine (PubChem CID 58676162) has the molecular formula C85H70N2O4 and a molecular weight of 1183.51 g/mol. Its IUPAC name is 3-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine.

Molecular Properties

• Compound Name: 3-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine
• PubChem CID: 58676162
• Molecular Formula: C85H70N2O4
• Molecular Weight: 1183.51 g/mol
• Exact Mass: 1182.53
• IUPAC Name: 3-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine
• SMILES: CCCCCCCOc1ccc2cc(-c3c4ccccc4c(N4c5ccccc5Oc5cc(-c6ccc7c(c6)Oc6ccccc6N7c6c7ccccc7c(-c7ccc8cc(OCCCCCC)ccc8c7)c7ccccc67)ccc54)c4ccccc34)ccc2c1
• InChI: InChI=1S/C85H70N2O4/c1-3-5-7-9-23-49-89-65-45-41-57-51-63(39-37-59(57)53-65)83-68-26-12-16-30-72(68)85(73-31-17-13-27-69(73)83)87-75-33-19-21-35-79(75)91-81-55-61(43-47-77(81)87)60-42-46-76-80(54-60)90-78-34-20-18-32-74(78)86(76)84-70-28-14-10-24-66(70)82(67-25-11-15-29-71(67)84)62-38-36-58-52-64(44-40-56(58)50-62)88-48-22-8-6-4-2/h10-21,24-47,50-55H,3-9,22-23,48-49H2,1-2H3
• InChIKey: FTOQGKDXKYHXAA-UHFFFAOYSA-N
• XLogP: 25.07
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1183.51
LogP ≤ 5	25.07
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-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine?

The IUPAC name of 3-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine (CID 58676162) is 3-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine.

What is the SMILES notation for 3-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine?

The canonical SMILES for 3-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine is CCCCCCCOc1ccc2cc(-c3c4ccccc4c(N4c5ccccc5Oc5cc(-c6ccc7c(c6)Oc6ccccc6N7c6c7ccccc7c(-c7ccc8cc(OCCCCCC)ccc8c7)c7ccccc67)ccc54)c4ccccc34)ccc2c1.

What is the InChIKey of 3-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine?

The InChIKey is FTOQGKDXKYHXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H70N2O4/c1-3-5-7-9-23-49-89-65-45-41-57-51-63(39-37-59(57)53-65)83-68-26-12-16-30-72(68)85(73-31-17-13-27-69(73)83)87-75-33-19-21-35-79(75)91-81-55-61(43-47-77(81)87)60-42-46-76-80(54-60)90-78-34-20-18-32-74(78)86(76)84-70-28-14-10-24-66(70)82(67-25-11-15-29-71(67)84)62-38-36-58-52-64(44-40-56(58)50-62)88-48-22-8-6-4-2/h10-21,24-47,50-55H,3-9,22-23,48-49H2,1-2H3.

What are the key properties of 3-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine?

3-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine has a molecular weight of 1183.51 g/mol, XLogP of 25.07, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10-[10-(6-heptoxynaphthalen-2-yl)anthracen-9-yl]phenoxazin-3-yl]-10-[10-(6-hexoxynaphthalen-2-yl)anthracen-9-yl]phenoxazine is sourced from PubChem (CID 58676162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).