2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline

C35H26N2S — CID 166908324

IUPAC2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline
SMILESCC1(C)c2ccccc2Sc2cc(-c3ccc(-c4nc(-c5ccccc5)c5ccccc5n4)cc3)ccc21
InChIInChI=1S/C35H26N2S/c1-35(2)28-13-7-9-15-31(28)38-32-22-26(20-21-29(32)35)23-16-18-25(19-17-23)34-36-30-14-8-6-12-27(30)33(37-34)24-10-4-3-5-11-24/h3-22H,1-2H3
InChIKeyDJYDEPGYISZMHR-UHFFFAOYSA-N
MW506.67 g/mol
LogP9.42
Rot. Bonds3

About 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline

2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline (PubChem CID 166908324) has the molecular formula C35H26N2S and a molecular weight of 506.67 g/mol. Its IUPAC name is 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline.

Molecular Properties

Compound Name2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline
PubChem CID166908324
Molecular FormulaC35H26N2S
Molecular Weight506.67 g/mol
Exact Mass506.18
IUPAC Name2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline
SMILESCC1(C)c2ccccc2Sc2cc(-c3ccc(-c4nc(-c5ccccc5)c5ccccc5n4)cc3)ccc21
InChIInChI=1S/C35H26N2S/c1-35(2)28-13-7-9-15-31(28)38-32-22-26(20-21-29(32)35)23-16-18-25(19-17-23)34-36-30-14-8-6-12-27(30)33(37-34)24-10-4-3-5-11-24/h3-22H,1-2H3
InChIKeyDJYDEPGYISZMHR-UHFFFAOYSA-N
XLogP9.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline
CID 166908242
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline
CID 166908532
4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)quinazoline
CID 142469839
2-(4-phenylphenyl)-4-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline;4-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline;4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline
CID 158243649
4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline
CID 139306466
4-dibenzothiophen-3-yl-2-(9,9-dimethylthioxanthen-2-yl)quinazoline
CID 163550410
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420
2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline
CID 166908757
2-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-phenylquinazoline
CID 166908596
2-(9,9-dimethylthioxanthen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163972288
2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163905139

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline?
The IUPAC name of 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline (CID 166908324) is 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline.
What is the SMILES notation for 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline?
The canonical SMILES for 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline is CC1(C)c2ccccc2Sc2cc(-c3ccc(-c4nc(-c5ccccc5)c5ccccc5n4)cc3)ccc21.
What is the InChIKey of 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline?
The InChIKey is DJYDEPGYISZMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2S/c1-35(2)28-13-7-9-15-31(28)38-32-22-26(20-21-29(32)35)23-16-18-25(19-17-23)34-36-30-14-8-6-12-27(30)33(37-34)24-10-4-3-5-11-24/h3-22H,1-2H3.
What are the key properties of 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline?
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline has a molecular weight of 506.67 g/mol, XLogP of 9.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline is sourced from PubChem (CID 166908324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).