2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one

C49H32OS — CID 69281110

IUPAC2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one
SMILESO=c1c2cc(-c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2sc2ccc(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc12
InChIInChI=1S/C49H32OS/c50-49-43-31-37(47-39(33-15-5-1-6-16-33)23-13-24-40(47)34-17-7-2-8-18-34)27-29-45(43)51-46-30-28-38(32-44(46)49)48-41(35-19-9-3-10-20-35)25-14-26-42(48)36-21-11-4-12-22-36/h1-32H
InChIKeyCMOUQOANNGNBHG-UHFFFAOYSA-N
MW668.86 g/mol
LogP13.42
Rot. Bonds6

About 2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one

2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one (PubChem CID 69281110) has the molecular formula C49H32OS and a molecular weight of 668.86 g/mol. Its IUPAC name is 2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one.

Molecular Properties

Compound Name2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one
PubChem CID69281110
Molecular FormulaC49H32OS
Molecular Weight668.86 g/mol
Exact Mass668.22
IUPAC Name2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one
SMILESO=c1c2cc(-c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2sc2ccc(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc12
InChIInChI=1S/C49H32OS/c50-49-43-31-37(47-39(33-15-5-1-6-16-33)23-13-24-40(47)34-17-7-2-8-18-34)27-29-45(43)51-46-30-28-38(32-44(46)49)48-41(35-19-9-3-10-20-35)25-14-26-42(48)36-21-11-4-12-22-36/h1-32H
InChIKeyCMOUQOANNGNBHG-UHFFFAOYSA-N
XLogP13.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.86
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one
CID 123879199
2,8-bis(2-phenylphenyl)dibenzothiophene
CID 58971386
2-bromo-7-phenylthioxanthen-9-one
CID 123137766
9-dibenzothiophen-2-yl-3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazole
CID 164756625
2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate
CID 144622663
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
2-phenyl-4-(2-phenylphenyl)-6-[8-[3-(3-phenylphenyl)-2-[3-[2-phenyl-3-[4-phenyl-6-[8-[2-phenyl-3-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155470904
2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one
CID 167425338
2-[3-(3-dibenzothiophen-2-yl-2-phenylphenyl)phenyl]-4,6-diphenylpyridine
CID 174327283
2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354860
2-chloro-4-dibenzothiophen-2-ylthioxanthen-9-one
CID 168798975

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one?
The IUPAC name of 2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one (CID 69281110) is 2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one.
What is the SMILES notation for 2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one?
The canonical SMILES for 2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one is O=c1c2cc(-c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2sc2ccc(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc12.
What is the InChIKey of 2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one?
The InChIKey is CMOUQOANNGNBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32OS/c50-49-43-31-37(47-39(33-15-5-1-6-16-33)23-13-24-40(47)34-17-7-2-8-18-34)27-29-45(43)51-46-30-28-38(32-44(46)49)48-41(35-19-9-3-10-20-35)25-14-26-42(48)36-21-11-4-12-22-36/h1-32H.
What are the key properties of 2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one?
2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one has a molecular weight of 668.86 g/mol, XLogP of 13.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one is sourced from PubChem (CID 69281110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).