2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline

C42H30N2S — CID 146495575

IUPAC2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2cc(-c3cccc(-c4cnc5ccccc5n4)c3)ccc21
InChIInChI=1S/C42H30N2S/c1-41(2)30-14-3-4-15-32(30)42(33-16-5-9-20-39(33)45-40-21-10-6-17-34(40)42)35-25-28(22-23-31(35)41)27-12-11-13-29(24-27)38-26-43-36-18-7-8-19-37(36)44-38/h3-26H,1-2H3
InChIKeyYQMRFDNNQWLONA-UHFFFAOYSA-N
MW594.78 g/mol
LogP10.45
Rot. Bonds2

About 2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline

2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline (PubChem CID 146495575) has the molecular formula C42H30N2S and a molecular weight of 594.78 g/mol. Its IUPAC name is 2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline.

Molecular Properties

Compound Name2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline
PubChem CID146495575
Molecular FormulaC42H30N2S
Molecular Weight594.78 g/mol
Exact Mass594.21
IUPAC Name2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline
SMILESCC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2cc(-c3cccc(-c4cnc5ccccc5n4)c3)ccc21
InChIInChI=1S/C42H30N2S/c1-41(2)30-14-3-4-15-32(30)42(33-16-5-9-20-39(33)45-40-21-10-6-17-34(40)42)35-25-28(22-23-31(35)41)27-12-11-13-29(24-27)38-26-43-36-18-7-8-19-37(36)44-38/h3-26H,1-2H3
InChIKeyYQMRFDNNQWLONA-UHFFFAOYSA-N
XLogP10.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146494909
2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]
CID 166995957
4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)pyridine
CID 146495369
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 166995817
2-dibenzofuran-3-yl-4-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenylpyrimidine
CID 166995512
4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
CID 166995592
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline
CID 146495608
2-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 166908650
2-(4-dibenzofuran-4-ylphenyl)-4-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146494897
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191

Frequently Asked Questions

What is the IUPAC name of 2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline?
The IUPAC name of 2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline (CID 146495575) is 2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline.
What is the SMILES notation for 2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline?
The canonical SMILES for 2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline is CC1(C)c2ccccc2C2(c3ccccc3Sc3ccccc32)c2cc(-c3cccc(-c4cnc5ccccc5n4)c3)ccc21.
What is the InChIKey of 2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline?
The InChIKey is YQMRFDNNQWLONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2S/c1-41(2)30-14-3-4-15-32(30)42(33-16-5-9-20-39(33)45-40-21-10-6-17-34(40)42)35-25-28(22-23-31(35)41)27-12-11-13-29(24-27)38-26-43-36-18-7-8-19-37(36)44-38/h3-26H,1-2H3.
What are the key properties of 2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline?
2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline has a molecular weight of 594.78 g/mol, XLogP of 10.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]quinoxaline is sourced from PubChem (CID 146495575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).