9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene

C66H46O4S — CID 153299422

About 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene

9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene (PubChem CID 153299422) has the molecular formula C66H46O4S and a molecular weight of 935.16 g/mol. Its IUPAC name is 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene.

Molecular Properties

• Compound Name: 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene
• PubChem CID: 153299422
• Molecular Formula: C66H46O4S
• Molecular Weight: 935.16 g/mol
• Exact Mass: 934.31
• IUPAC Name: 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene
• SMILES: CC#CCOc1ccc2cc(C3(c4ccc(Sc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7Oc7ccccc76)cc5)cc4)c4ccccc4Oc4ccccc43)ccc2c1
• InChI: InChI=1S/C66H46O4S/c1-3-5-39-67-53-33-25-45-41-51(27-23-47(45)43-53)65(57-15-7-11-19-61(57)69-62-20-12-8-16-58(62)65)49-29-35-55(36-30-49)71-56-37-31-50(32-38-56)66(59-17-9-13-21-63(59)70-64-22-14-10-18-60(64)66)52-28-24-48-44-54(68-40-6-4-2)34-26-46(48)42-52/h7-38,41-44H,39-40H2,1-2H3
• InChIKey: ARIAEYPVRMVKOO-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.16
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene?

The IUPAC name of 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene (CID 153299422) is 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene.

What is the SMILES notation for 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene?

The canonical SMILES for 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene is CC#CCOc1ccc2cc(C3(c4ccc(Sc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7Oc7ccccc76)cc5)cc4)c4ccccc4Oc4ccccc43)ccc2c1.

What is the InChIKey of 9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene?

The InChIKey is ARIAEYPVRMVKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46O4S/c1-3-5-39-67-53-33-25-45-41-51(27-23-47(45)43-53)65(57-15-7-11-19-61(57)69-62-20-12-8-16-58(62)65)49-29-35-55(36-30-49)71-56-37-31-50(32-38-56)66(59-17-9-13-21-63(59)70-64-22-14-10-18-60(64)66)52-28-24-48-44-54(68-40-6-4-2)34-26-46(48)42-52/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)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene?

9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene has a molecular weight of 935.16 g/mol, XLogP of 15.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene is sourced from PubChem (CID 153299422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).