2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline

C29H22N2S — CID 166908757

IUPAC2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline
SMILESCC1(C)c2ccccc2Sc2c(-c3nc(-c4ccccc4)c4ccccc4n3)cccc21
InChIInChI=1S/C29H22N2S/c1-29(2)22-15-7-9-18-25(22)32-27-21(14-10-16-23(27)29)28-30-24-17-8-6-13-20(24)26(31-28)19-11-4-3-5-12-19/h3-18H,1-2H3
InChIKeyVFWJDJDNSWYIEY-UHFFFAOYSA-N
MW430.58 g/mol
LogP7.75
Rot. Bonds2

About 2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline

2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline (PubChem CID 166908757) has the molecular formula C29H22N2S and a molecular weight of 430.58 g/mol. Its IUPAC name is 2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline.

Molecular Properties

Compound Name2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline
PubChem CID166908757
Molecular FormulaC29H22N2S
Molecular Weight430.58 g/mol
Exact Mass430.15
IUPAC Name2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline
SMILESCC1(C)c2ccccc2Sc2c(-c3nc(-c4ccccc4)c4ccccc4n3)cccc21
InChIInChI=1S/C29H22N2S/c1-29(2)22-15-7-9-18-25(22)32-27-21(14-10-16-23(27)29)28-30-24-17-8-6-13-20(24)26(31-28)19-11-4-3-5-12-19/h3-18H,1-2H3
InChIKeyVFWJDJDNSWYIEY-UHFFFAOYSA-N
XLogP7.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline
CID 166908532
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline
CID 166908324
9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile
CID 163512881
2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine
CID 174266172
2-(9,9-dimethylfluoren-4-yl)-4-(4-naphthalen-1-ylphenyl)quinazoline
CID 126536581
2-[4-(11,11-dimethylbenzo[a]fluoren-5-yl)naphthalen-1-yl]-4-phenylquinazoline
CID 155465517
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline
CID 166908242
4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline
CID 167178363
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-(3-phenylphenyl)quinazoline;2-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenylquinazoline
CID 167612820
4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)quinazoline
CID 142469839
4-[4-(9,9-dimethylxanthen-4-yl)phenyl]-2-phenylquinazoline
CID 166908672
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

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline?
The IUPAC name of 2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline (CID 166908757) is 2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline.
What is the SMILES notation for 2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline?
The canonical SMILES for 2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline is CC1(C)c2ccccc2Sc2c(-c3nc(-c4ccccc4)c4ccccc4n3)cccc21.
What is the InChIKey of 2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline?
The InChIKey is VFWJDJDNSWYIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2S/c1-29(2)22-15-7-9-18-25(22)32-27-21(14-10-16-23(27)29)28-30-24-17-8-6-13-20(24)26(31-28)19-11-4-3-5-12-19/h3-18H,1-2H3.
What are the key properties of 2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline?
2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline has a molecular weight of 430.58 g/mol, XLogP of 7.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline is sourced from PubChem (CID 166908757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).