9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenoxy]phenyl]thioxanthene 10,10-dioxide

C66H46O7S2 — CID 153299477

About 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenoxy]phenyl]thioxanthene 10,10-dioxide

9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenoxy]phenyl]thioxanthene 10,10-dioxide (PubChem CID 153299477) has the molecular formula C66H46O7S2 and a molecular weight of 1015.22 g/mol. Its IUPAC name is 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenoxy]phenyl]thioxanthene 10,10-dioxide.

Molecular Properties

• Compound Name: 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenoxy]phenyl]thioxanthene 10,10-dioxide
• PubChem CID: 153299477
• Molecular Formula: C66H46O7S2
• Molecular Weight: 1015.22 g/mol
• Exact Mass: 1014.27
• IUPAC Name: 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenoxy]phenyl]thioxanthene 10,10-dioxide
• SMILES: CC#CCOc1ccc2cc(C3(c4ccc(Oc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7S(=O)(=O)c7ccccc76)cc5)cc4)c4ccccc4S(=O)(=O)c4ccccc43)ccc2c1
• InChI: InChI=1S/C66H46O7S2/c1-3-5-39-71-55-33-25-45-41-51(27-23-47(45)43-55)65(57-15-7-11-19-61(57)74(67,68)62-20-12-8-16-58(62)65)49-29-35-53(36-30-49)73-54-37-31-50(32-38-54)66(52-28-24-48-44-56(72-40-6-4-2)34-26-46(48)42-52)59-17-9-13-21-63(59)75(69,70)64-22-14-10-18-60(64)66/h7-38,41-44H,39-40H2,1-2H3
• InChIKey: SHWPHZWHBZWVCG-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.22
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenoxy]phenyl]thioxanthene 10,10-dioxide?

The IUPAC name of 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenoxy]phenyl]thioxanthene 10,10-dioxide (CID 153299477) is 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenoxy]phenyl]thioxanthene 10,10-dioxide.

What is the SMILES notation for 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenoxy]phenyl]thioxanthene 10,10-dioxide?

The canonical SMILES for 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenoxy]phenyl]thioxanthene 10,10-dioxide is CC#CCOc1ccc2cc(C3(c4ccc(Oc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7S(=O)(=O)c7ccccc76)cc5)cc4)c4ccccc4S(=O)(=O)c4ccccc43)ccc2c1.

What is the InChIKey of 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenoxy]phenyl]thioxanthene 10,10-dioxide?

The InChIKey is SHWPHZWHBZWVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46O7S2/c1-3-5-39-71-55-33-25-45-41-51(27-23-47(45)43-55)65(57-15-7-11-19-61(57)74(67,68)62-20-12-8-16-58(62)65)49-29-35-53(36-30-49)73-54-37-31-50(32-38-54)66(52-28-24-48-44-56(72-40-6-4-2)34-26-46(48)42-52)59-17-9-13-21-63(59)75(69,70)64-22-14-10-18-60(64)66/h7-38,41-44H,39-40H2,1-2H3.

What are the key properties of 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenoxy]phenyl]thioxanthene 10,10-dioxide?

9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenoxy]phenyl]thioxanthene 10,10-dioxide has a molecular weight of 1015.22 g/mol, XLogP of 13.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenoxy]phenyl]thioxanthene 10,10-dioxide is sourced from PubChem (CID 153299477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).