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

IUPAC9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene
SMILESCC#CCOc1ccc2cc(C3(c4ccc(Sc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7Oc7ccccc76)cc5)cc4)c4ccccc4Oc4ccccc43)ccc2c1
InChIInChI=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
InChIKeyARIAEYPVRMVKOO-UHFFFAOYSA-N
MW935.16 g/mol
LogP15.93
Rot. Bonds10

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 Name9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene
PubChem CID153299422
Molecular FormulaC66H46O4S
Molecular Weight935.16 g/mol
Exact Mass934.31
IUPAC Name9-(6-but-2-ynoxynaphthalen-2-yl)-9-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)xanthen-9-yl]phenyl]sulfanylphenyl]xanthene
SMILESCC#CCOc1ccc2cc(C3(c4ccc(Sc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7Oc7ccccc76)cc5)cc4)c4ccccc4Oc4ccccc43)ccc2c1
InChIInChI=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
InChIKeyARIAEYPVRMVKOO-UHFFFAOYSA-N
XLogP15.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.16
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).