3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene]

C49H32S2 — CID 118698488

IUPAC3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene]
SMILESc1ccc(-c2ccc3c(c2)Sc2cc(-c4ccccc4)ccc2C32c3ccc(-c4ccccc4)cc3Sc3cc(-c4ccccc4)ccc32)cc1
InChIInChI=1S/C49H32S2/c1-5-13-33(14-6-1)37-21-25-41-45(29-37)50-46-30-38(34-15-7-2-8-16-34)22-26-42(46)49(41)43-27-23-39(35-17-9-3-10-18-35)31-47(43)51-48-32-40(24-28-44(48)49)36-19-11-4-12-20-36/h1-32H
InChIKeyXPZABFPGAVZTPO-UHFFFAOYSA-N
MW684.93 g/mol
LogP13.67
Rot. Bonds4

About 3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene]

3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene] (PubChem CID 118698488) has the molecular formula C49H32S2 and a molecular weight of 684.93 g/mol. Its IUPAC name is 3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene].

Molecular Properties

Compound Name3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene]
PubChem CID118698488
Molecular FormulaC49H32S2
Molecular Weight684.93 g/mol
Exact Mass684.19
IUPAC Name3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene]
SMILESc1ccc(-c2ccc3c(c2)Sc2cc(-c4ccccc4)ccc2C32c3ccc(-c4ccccc4)cc3Sc3cc(-c4ccccc4)ccc32)cc1
InChIInChI=1S/C49H32S2/c1-5-13-33(14-6-1)37-21-25-41-45(29-37)50-46-30-38(34-15-7-2-8-16-34)22-26-42(46)49(41)43-27-23-39(35-17-9-3-10-18-35)31-47(43)51-48-32-40(24-28-44(48)49)36-19-11-4-12-20-36/h1-32H
InChIKeyXPZABFPGAVZTPO-UHFFFAOYSA-N
XLogP13.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.93
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698152
3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine
CID 118698507
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043
2-[4-(9,9-diphenylthioxanthen-3-yl)phenyl]-4,6-diphenylpyridine
CID 146398139
9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698345
2,4-diphenyl-6-(4-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-ylphenyl)pyrimidine
CID 155054832
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-spiro[benzo[b]thioxanthene-12,9'-fluorene]-3-yl-1,3,5-triazine
CID 155054905
1',5'-diphenyl-9,9'-spirobi[thioxanthene];1,6-diphenyl-9,9'-spirobi[thioxanthene];2',5'-diphenyl-9,9'-spirobi[thioxanthene];2,6-diphenyl-9,9'-spirobi[thioxanthene];2',7'-diphenyl-9,9'-spirobi[thioxanthene];3,5-diphenyl-9,9'-spirobi[thioxanthene];3,6-diphenyl-9,9'-spirobi[thioxanthene];4',5'-diphenyl-9,9'-spirobi[thioxanthene]
CID 162076830
4,6-bis(4-phenylphenyl)-2-[6'-[3-[4-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737876
1,1'-diphenyl-9,9'-spirobi[thioxanthene];1',2-diphenyl-9,9'-spirobi[thioxanthene];1',3-diphenyl-9,9'-spirobi[thioxanthene];1,4'-diphenyl-9,9'-spirobi[thioxanthene];2,2'-diphenyl-9,9'-spirobi[thioxanthene];bis(2',3-diphenyl-9,9'-spirobi[thioxanthene]);3,3'-diphenyl-9,9'-spirobi[thioxanthene]
CID 160734035
2-[3-(9,9-diphenylthioxanthen-3-yl)phenyl]-4,6-diphenylpyridine
CID 146398143
9-phenyl-2-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698311

Frequently Asked Questions

What is the IUPAC name of 3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene]?
The IUPAC name of 3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene] (CID 118698488) is 3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene].
What is the SMILES notation for 3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene]?
The canonical SMILES for 3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene] is c1ccc(-c2ccc3c(c2)Sc2cc(-c4ccccc4)ccc2C32c3ccc(-c4ccccc4)cc3Sc3cc(-c4ccccc4)ccc32)cc1.
What is the InChIKey of 3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene]?
The InChIKey is XPZABFPGAVZTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32S2/c1-5-13-33(14-6-1)37-21-25-41-45(29-37)50-46-30-38(34-15-7-2-8-16-34)22-26-42(46)49(41)43-27-23-39(35-17-9-3-10-18-35)31-47(43)51-48-32-40(24-28-44(48)49)36-19-11-4-12-20-36/h1-32H.
What are the key properties of 3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene]?
3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene] has a molecular weight of 684.93 g/mol, XLogP of 13.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene] is sourced from PubChem (CID 118698488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).