3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine

C42H27NS2 — CID 118698507

IUPAC3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine
SMILESc1ccc(-c2ccc3c(c2)Sc2cc(-c4cccc(-c5cccnc5)c4)ccc2C32c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C42H27NS2/c1-2-10-28(11-3-1)31-19-21-36-40(25-31)45-41-26-32(29-12-8-13-30(24-29)33-14-9-23-43-27-33)20-22-37(41)42(36)34-15-4-6-17-38(34)44-39-18-7-5-16-35(39)42/h1-27H
InChIKeyYSODBEBAKMLDOI-UHFFFAOYSA-N
MW609.82 g/mol
LogP11.39
Rot. Bonds3

About 3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine

3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine (PubChem CID 118698507) has the molecular formula C42H27NS2 and a molecular weight of 609.82 g/mol. Its IUPAC name is 3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine.

Molecular Properties

Compound Name3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine
PubChem CID118698507
Molecular FormulaC42H27NS2
Molecular Weight609.82 g/mol
Exact Mass609.16
IUPAC Name3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine
SMILESc1ccc(-c2ccc3c(c2)Sc2cc(-c4cccc(-c5cccnc5)c4)ccc2C32c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C42H27NS2/c1-2-10-28(11-3-1)31-19-21-36-40(25-31)45-41-26-32(29-12-8-13-30(24-29)33-14-9-23-43-27-33)20-22-37(41)42(36)34-15-4-6-17-38(34)44-39-18-7-5-16-35(39)42/h1-27H
InChIKeyYSODBEBAKMLDOI-UHFFFAOYSA-N
XLogP11.39
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.82
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine 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',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene]
CID 118698488
2,4-bis(3-pyridin-3-ylphenyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-thioxanthene]-11-yl-1,3,5-triazine
CID 134571497
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043
3-[3-[3-phenyl-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 126704951
5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine
CID 118698479
2-[3-(9,9-diphenylthioxanthen-3-yl)phenyl]-4,6-diphenylpyridine
CID 146398143
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
3-[3-[3-[3-phenyl-5-[3-[3-(5-pyridin-3-yl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylpyridine
CID 155116854
2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]
CID 166995957
2-phenyl-4-(4-pyridin-3-ylphenyl)-6-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]-1,3,5-triazine
CID 146632746
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine?
The IUPAC name of 3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine (CID 118698507) is 3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine.
What is the SMILES notation for 3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine?
The canonical SMILES for 3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine is c1ccc(-c2ccc3c(c2)Sc2cc(-c4cccc(-c5cccnc5)c4)ccc2C32c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine?
The InChIKey is YSODBEBAKMLDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NS2/c1-2-10-28(11-3-1)31-19-21-36-40(25-31)45-41-26-32(29-12-8-13-30(24-29)33-14-9-23-43-27-33)20-22-37(41)42(36)34-15-4-6-17-38(34)44-39-18-7-5-16-35(39)42/h1-27H.
What are the key properties of 3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine?
3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine has a molecular weight of 609.82 g/mol, XLogP of 11.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine is sourced from PubChem (CID 118698507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).