9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane

C94H80O7S7 — CID 159728795

IUPAC9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane
SMILESc1ccc2c(c1)Cc1ccccc1C2(c1ccc(OCC2CS2)cc1)c1ccc(OCC2CS2)cc1.c1ccc2c(c1)Oc1ccccc1C2(c1ccc(OCC2CS2)cc1)c1ccc(OCC2CS2)cc1.c1ccc2c(c1)Sc1ccccc1C2(c1ccc(OCC2CS2)cc1)c1ccc(OCC2CS2)cc1
InChIInChI=1S/C32H28O2S2.C31H26O3S2.C31H26O2S3/c1-3-7-30-22(5-1)17-23-6-2-4-8-31(23)32(30,24-9-13-26(14-10-24)33-18-28-20-35-28)25-11-15-27(16-12-25)34-19-29-21-36-29;1-3-7-29-27(5-1)31(28-6-2-4-8-30(28)34-29,21-9-13-23(14-10-21)32-17-25-19-35-25)22-11-15-24(16-12-22)33-18-26-20-36-26;1-3-7-29-27(5-1)31(28-6-2-4-8-30(28)36-29,21-9-13-23(14-10-21)32-17-25-19-34-25)22-11-15-24(16-12-22)33-18-26-20-35-26/h1-16,28-29H,17-21H2;2*1-16,25-26H,17-20H2
InChIKeyNAYZPDBBMYQMLM-UHFFFAOYSA-N
MW1546.14 g/mol
LogP21.65
Rot. Bonds24

About 9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane

9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane (PubChem CID 159728795) has the molecular formula C94H80O7S7 and a molecular weight of 1546.14 g/mol. Its IUPAC name is 9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane.

Molecular Properties

Compound Name9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane
PubChem CID159728795
Molecular FormulaC94H80O7S7
Molecular Weight1546.14 g/mol
Exact Mass1544.39
IUPAC Name9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane
SMILESc1ccc2c(c1)Cc1ccccc1C2(c1ccc(OCC2CS2)cc1)c1ccc(OCC2CS2)cc1.c1ccc2c(c1)Oc1ccccc1C2(c1ccc(OCC2CS2)cc1)c1ccc(OCC2CS2)cc1.c1ccc2c(c1)Sc1ccccc1C2(c1ccc(OCC2CS2)cc1)c1ccc(OCC2CS2)cc1
InChIInChI=1S/C32H28O2S2.C31H26O3S2.C31H26O2S3/c1-3-7-30-22(5-1)17-23-6-2-4-8-31(23)32(30,24-9-13-26(14-10-24)33-18-28-20-35-28)25-11-15-27(16-12-25)34-19-29-21-36-29;1-3-7-29-27(5-1)31(28-6-2-4-8-30(28)34-29,21-9-13-23(14-10-21)32-17-25-19-35-25)22-11-15-24(16-12-22)33-18-26-20-36-26;1-3-7-29-27(5-1)31(28-6-2-4-8-30(28)36-29,21-9-13-23(14-10-21)32-17-25-19-34-25)22-11-15-24(16-12-22)33-18-26-20-35-26/h1-16,28-29H,17-21H2;2*1-16,25-26H,17-20H2
InChIKeyNAYZPDBBMYQMLM-UHFFFAOYSA-N
XLogP21.65
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001546.14
LogP ≤ 521.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane with MolForge

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Related Compounds

9,9-bis[6-(thiiran-2-ylmethoxy)naphthalen-2-yl]xanthene
CID 137456468
10,10-bis(6-ethenoxynaphthalen-2-yl)-9H-anthracene;9,9-bis(6-ethenoxynaphthalen-2-yl)thioxanthene;9,9-bis(6-ethenoxynaphthalen-2-yl)xanthene;9,9-bis[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]xanthene;2-[[6-[9-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]-10H-anthracen-9-yl]naphthalen-2-yl]oxymethyl]oxirane
CID 160778239
spiro[thioxanthene-9,9'-xanthene]
CID 59096341
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
spiro[fluorene-9,9'-thioxanthene];spiro[fluorene-9,9'-xanthene]
CID 159396129
9,9-bis(4-methoxyphenyl)xanthene
CID 139202599
1,4-bis(1,1,3-triphenylprop-2-ynyl)benzene;10-(2-phenylethynyl)-10-[4-[9-(2-phenylethynyl)-10H-anthracen-9-yl]phenyl]-9H-anthracene;9-(2-phenylethynyl)-9-[4-[9-(2-phenylethynyl)thioxanthen-9-yl]phenyl]thioxanthene;9-(2-phenylethynyl)-9-[4-[9-(2-phenylethynyl)xanthen-9-yl]phenyl]xanthene;octakis(prop-1-yne)
CID 160976711
(2R)-2-[(4-chlorophenoxy)methyl]thiirane
CID 28660438
2-[[4-[12-[4-(thiiran-2-ylmethoxy)phenyl]-12-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl]phenoxy]methyl]thiirane
CID 140948264
4-[9-(4-hydroxyphenyl)thioxanthen-9-yl]phenol
CID 59289749
2-[[4-[9-[4-[2-(oxiran-2-yl)ethoxy]phenyl]fluoren-9-yl]phenoxy]methyl]oxirane
CID 178028891
[4-[9-(4-prop-2-enoyloxyphenyl)-10H-anthracen-9-yl]phenyl] prop-2-enoate
CID 140948284

Frequently Asked Questions

What is the IUPAC name of 9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane?
The IUPAC name of 9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane (CID 159728795) is 9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane.
What is the SMILES notation for 9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane?
The canonical SMILES for 9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane is c1ccc2c(c1)Cc1ccccc1C2(c1ccc(OCC2CS2)cc1)c1ccc(OCC2CS2)cc1.c1ccc2c(c1)Oc1ccccc1C2(c1ccc(OCC2CS2)cc1)c1ccc(OCC2CS2)cc1.c1ccc2c(c1)Sc1ccccc1C2(c1ccc(OCC2CS2)cc1)c1ccc(OCC2CS2)cc1.
What is the InChIKey of 9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane?
The InChIKey is NAYZPDBBMYQMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O2S2.C31H26O3S2.C31H26O2S3/c1-3-7-30-22(5-1)17-23-6-2-4-8-31(23)32(30,24-9-13-26(14-10-24)33-18-28-20-35-28)25-11-15-27(16-12-25)34-19-29-21-36-29;1-3-7-29-27(5-1)31(28-6-2-4-8-30(28)34-29,21-9-13-23(14-10-21)32-17-25-19-35-25)22-11-15-24(16-12-22)33-18-26-20-36-26;1-3-7-29-27(5-1)31(28-6-2-4-8-30(28)36-29,21-9-13-23(14-10-21)32-17-25-19-34-25)22-11-15-24(16-12-22)33-18-26-20-35-26/h1-16,28-29H,17-21H2;2*1-16,25-26H,17-20H2.
What are the key properties of 9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane?
9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane has a molecular weight of 1546.14 g/mol, XLogP of 21.65, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]thioxanthene;9,9-bis[4-(thiiran-2-ylmethoxy)phenyl]xanthene;2-[[4-[9-[4-(thiiran-2-ylmethoxy)phenyl]-10H-anthracen-9-yl]phenoxy]methyl]thiirane is sourced from PubChem (CID 159728795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).