9-(6-ethenoxynaphthalen-2-yl)-9-[6-[(1E,3E)-4-[4-[9-(4-ethenoxyphenyl)-10H-anthracen-9-yl]phenoxy]buta-1,3-dienoxy]naphthalen-2-yl]thioxanthene

C67H48O4S — CID 174040044

IUPAC9-(6-ethenoxynaphthalen-2-yl)-9-[6-[(1E,3E)-4-[4-[9-(4-ethenoxyphenyl)-10H-anthracen-9-yl]phenoxy]buta-1,3-dienoxy]naphthalen-2-yl]thioxanthene
SMILESC=COc1ccc(C2(c3ccc(O/C=C/C=C/Oc4ccc5cc(C6(c7ccc8cc(OC=C)ccc8c7)c7ccccc7Sc7ccccc76)ccc5c4)cc3)c3ccccc3Cc3ccccc32)cc1
InChIInChI=1S/C67H48O4S/c1-3-68-56-35-29-52(30-36-56)66(60-17-7-5-15-50(60)41-51-16-6-8-18-61(51)66)53-31-37-57(38-32-53)70-39-13-14-40-71-59-34-26-47-43-55(28-24-49(47)45-59)67(54-27-23-48-44-58(69-4-2)33-25-46(48)42-54)62-19-9-11-21-64(62)72-65-22-12-10-20-63(65)67/h3-40,42-45H,1-2,41H2/b39-13+,40-14+
InChIKeyQOXANVZECQNBFT-ZKRLRCFFSA-N
MW949.18 g/mol
LogP16.66
Rot. Bonds13

About 9-(6-ethenoxynaphthalen-2-yl)-9-[6-[(1E,3E)-4-[4-[9-(4-ethenoxyphenyl)-10H-anthracen-9-yl]phenoxy]buta-1,3-dienoxy]naphthalen-2-yl]thioxanthene

9-(6-ethenoxynaphthalen-2-yl)-9-[6-[(1E,3E)-4-[4-[9-(4-ethenoxyphenyl)-10H-anthracen-9-yl]phenoxy]buta-1,3-dienoxy]naphthalen-2-yl]thioxanthene (PubChem CID 174040044) has the molecular formula C67H48O4S and a molecular weight of 949.18 g/mol. Its IUPAC name is 9-(6-ethenoxynaphthalen-2-yl)-9-[6-[(1E,3E)-4-[4-[9-(4-ethenoxyphenyl)-10H-anthracen-9-yl]phenoxy]buta-1,3-dienoxy]naphthalen-2-yl]thioxanthene.

Molecular Properties

Compound Name9-(6-ethenoxynaphthalen-2-yl)-9-[6-[(1E,3E)-4-[4-[9-(4-ethenoxyphenyl)-10H-anthracen-9-yl]phenoxy]buta-1,3-dienoxy]naphthalen-2-yl]thioxanthene
PubChem CID174040044
Molecular FormulaC67H48O4S
Molecular Weight949.18 g/mol
Exact Mass948.33
IUPAC Name9-(6-ethenoxynaphthalen-2-yl)-9-[6-[(1E,3E)-4-[4-[9-(4-ethenoxyphenyl)-10H-anthracen-9-yl]phenoxy]buta-1,3-dienoxy]naphthalen-2-yl]thioxanthene
SMILESC=COc1ccc(C2(c3ccc(O/C=C/C=C/Oc4ccc5cc(C6(c7ccc8cc(OC=C)ccc8c7)c7ccccc7Sc7ccccc76)ccc5c4)cc3)c3ccccc3Cc3ccccc32)cc1
InChIInChI=1S/C67H48O4S/c1-3-68-56-35-29-52(30-36-56)66(60-17-7-5-15-50(60)41-51-16-6-8-18-61(51)66)53-31-37-57(38-32-53)70-39-13-14-40-71-59-34-26-47-43-55(28-24-49(47)45-59)67(54-27-23-48-44-58(69-4-2)33-25-46(48)42-54)62-19-9-11-21-64(62)72-65-22-12-10-20-63(65)67/h3-40,42-45H,1-2,41H2/b39-13+,40-14+
InChIKeyQOXANVZECQNBFT-ZKRLRCFFSA-N
XLogP16.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.18
LogP ≤ 516.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(6-ethenoxynaphthalen-2-yl)-9-[6-[(1E,3E)-4-[4-[9-(4-ethenoxyphenyl)-10H-anthracen-9-yl]phenoxy]buta-1,3-dienoxy]naphthalen-2-yl]thioxanthene?
The IUPAC name of 9-(6-ethenoxynaphthalen-2-yl)-9-[6-[(1E,3E)-4-[4-[9-(4-ethenoxyphenyl)-10H-anthracen-9-yl]phenoxy]buta-1,3-dienoxy]naphthalen-2-yl]thioxanthene (CID 174040044) is 9-(6-ethenoxynaphthalen-2-yl)-9-[6-[(1E,3E)-4-[4-[9-(4-ethenoxyphenyl)-10H-anthracen-9-yl]phenoxy]buta-1,3-dienoxy]naphthalen-2-yl]thioxanthene.
What is the SMILES notation for 9-(6-ethenoxynaphthalen-2-yl)-9-[6-[(1E,3E)-4-[4-[9-(4-ethenoxyphenyl)-10H-anthracen-9-yl]phenoxy]buta-1,3-dienoxy]naphthalen-2-yl]thioxanthene?
The canonical SMILES for 9-(6-ethenoxynaphthalen-2-yl)-9-[6-[(1E,3E)-4-[4-[9-(4-ethenoxyphenyl)-10H-anthracen-9-yl]phenoxy]buta-1,3-dienoxy]naphthalen-2-yl]thioxanthene is C=COc1ccc(C2(c3ccc(O/C=C/C=C/Oc4ccc5cc(C6(c7ccc8cc(OC=C)ccc8c7)c7ccccc7Sc7ccccc76)ccc5c4)cc3)c3ccccc3Cc3ccccc32)cc1.
What is the InChIKey of 9-(6-ethenoxynaphthalen-2-yl)-9-[6-[(1E,3E)-4-[4-[9-(4-ethenoxyphenyl)-10H-anthracen-9-yl]phenoxy]buta-1,3-dienoxy]naphthalen-2-yl]thioxanthene?
The InChIKey is QOXANVZECQNBFT-ZKRLRCFFSA-N. The full InChI is InChI=1S/C67H48O4S/c1-3-68-56-35-29-52(30-36-56)66(60-17-7-5-15-50(60)41-51-16-6-8-18-61(51)66)53-31-37-57(38-32-53)70-39-13-14-40-71-59-34-26-47-43-55(28-24-49(47)45-59)67(54-27-23-48-44-58(69-4-2)33-25-46(48)42-54)62-19-9-11-21-64(62)72-65-22-12-10-20-63(65)67/h3-40,42-45H,1-2,41H2/b39-13+,40-14+.
What are the key properties of 9-(6-ethenoxynaphthalen-2-yl)-9-[6-[(1E,3E)-4-[4-[9-(4-ethenoxyphenyl)-10H-anthracen-9-yl]phenoxy]buta-1,3-dienoxy]naphthalen-2-yl]thioxanthene?
9-(6-ethenoxynaphthalen-2-yl)-9-[6-[(1E,3E)-4-[4-[9-(4-ethenoxyphenyl)-10H-anthracen-9-yl]phenoxy]buta-1,3-dienoxy]naphthalen-2-yl]thioxanthene has a molecular weight of 949.18 g/mol, XLogP of 16.66, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-ethenoxynaphthalen-2-yl)-9-[6-[(1E,3E)-4-[4-[9-(4-ethenoxyphenyl)-10H-anthracen-9-yl]phenoxy]buta-1,3-dienoxy]naphthalen-2-yl]thioxanthene is sourced from PubChem (CID 174040044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).