2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one

C38H22O2S2 — CID 123879199

IUPAC2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one
SMILESO=c1c2cc(-c3ccccc3)ccc2sc2ccc(-c3ccc4sc5ccc(-c6ccccc6)cc5c(=O)c4c3)cc12
InChIInChI=1S/C38H22O2S2/c39-37-29-19-25(23-7-3-1-4-8-23)11-15-33(29)41-35-17-13-27(21-31(35)37)28-14-18-36-32(22-28)38(40)30-20-26(12-16-34(30)42-36)24-9-5-2-6-10-24/h1-22H
InChIKeyDSSAVCYUUBGBCA-UHFFFAOYSA-N
MW574.73 g/mol
LogP10.14
Rot. Bonds3

About 2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one

2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one (PubChem CID 123879199) has the molecular formula C38H22O2S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one.

Molecular Properties

Compound Name2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one
PubChem CID123879199
Molecular FormulaC38H22O2S2
Molecular Weight574.73 g/mol
Exact Mass574.11
IUPAC Name2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one
SMILESO=c1c2cc(-c3ccccc3)ccc2sc2ccc(-c3ccc4sc5ccc(-c6ccccc6)cc5c(=O)c4c3)cc12
InChIInChI=1S/C38H22O2S2/c39-37-29-19-25(23-7-3-1-4-8-23)11-15-33(29)41-35-17-13-27(21-31(35)37)28-14-18-36-32(22-28)38(40)30-20-26(12-16-34(30)42-36)24-9-5-2-6-10-24/h1-22H
InChIKeyDSSAVCYUUBGBCA-UHFFFAOYSA-N
XLogP10.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-7-phenylthioxanthen-9-one
CID 123137766
2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one
CID 69281110
2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate
CID 144622663
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one
CID 144622595
2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one
CID 167425338
2,8-bis(3-naphthalen-2-yl-5-phenylphenyl)dibenzothiophene
CID 58971382
2,8-bis(2-phenylphenyl)dibenzothiophene
CID 58971386
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
N,4-diphenyl-N-[4-[3-(8-phenyldibenzothiophen-2-yl)phenyl]phenyl]aniline
CID 121296540
N-(9-oxothioxanthen-2-yl)-4-phenylbenzamide
CID 7313885

Frequently Asked Questions

What is the IUPAC name of 2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one?
The IUPAC name of 2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one (CID 123879199) is 2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one.
What is the SMILES notation for 2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one?
The canonical SMILES for 2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one is O=c1c2cc(-c3ccccc3)ccc2sc2ccc(-c3ccc4sc5ccc(-c6ccccc6)cc5c(=O)c4c3)cc12.
What is the InChIKey of 2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one?
The InChIKey is DSSAVCYUUBGBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O2S2/c39-37-29-19-25(23-7-3-1-4-8-23)11-15-33(29)41-35-17-13-27(21-31(35)37)28-14-18-36-32(22-28)38(40)30-20-26(12-16-34(30)42-36)24-9-5-2-6-10-24/h1-22H.
What are the key properties of 2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one?
2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one has a molecular weight of 574.73 g/mol, XLogP of 10.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one is sourced from PubChem (CID 123879199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).