4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline

C41H30N2S — CID 166908532

IUPAC4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline
SMILESCC1(C)c2ccccc2Sc2cccc(-c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc5ccccc45)cc3)c21
InChIInChI=1S/C41H30N2S/c1-41(2)34-19-9-11-21-36(34)44-37-22-12-18-32(38(37)41)31-16-7-6-15-30(31)27-23-25-28(26-24-27)39-33-17-8-10-20-35(33)42-40(43-39)29-13-4-3-5-14-29/h3-26H,1-2H3
InChIKeyHHTJTRFTNGJXLQ-UHFFFAOYSA-N
MW582.77 g/mol
LogP11.09
Rot. Bonds4

About 4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline

4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline (PubChem CID 166908532) has the molecular formula C41H30N2S and a molecular weight of 582.77 g/mol. Its IUPAC name is 4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline.

Molecular Properties

Compound Name4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline
PubChem CID166908532
Molecular FormulaC41H30N2S
Molecular Weight582.77 g/mol
Exact Mass582.21
IUPAC Name4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline
SMILESCC1(C)c2ccccc2Sc2cccc(-c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc5ccccc45)cc3)c21
InChIInChI=1S/C41H30N2S/c1-41(2)34-19-9-11-21-36(34)44-37-22-12-18-32(38(37)41)31-16-7-6-15-30(31)27-23-25-28(26-24-27)39-33-17-8-10-20-35(33)42-40(43-39)29-13-4-3-5-14-29/h3-26H,1-2H3
InChIKeyHHTJTRFTNGJXLQ-UHFFFAOYSA-N
XLogP11.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-phenylquinazoline
CID 166908324
2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline
CID 166908757
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline
CID 166908242
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 142469839
4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline
CID 139306466
4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline
CID 167178363
9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile
CID 163512881
4-[4-(9,9-dimethylxanthen-4-yl)phenyl]-2-phenylquinazoline
CID 166908672
2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline
CID 118472825
4-[4-[2,3-bis[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-2-phenylquinazoline
CID 170025871
9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile
CID 163428416

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline?
The IUPAC name of 4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline (CID 166908532) is 4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline.
What is the SMILES notation for 4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline?
The canonical SMILES for 4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline is CC1(C)c2ccccc2Sc2cccc(-c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc5ccccc45)cc3)c21.
What is the InChIKey of 4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline?
The InChIKey is HHTJTRFTNGJXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N2S/c1-41(2)34-19-9-11-21-36(34)44-37-22-12-18-32(38(37)41)31-16-7-6-15-30(31)27-23-25-28(26-24-27)39-33-17-8-10-20-35(33)42-40(43-39)29-13-4-3-5-14-29/h3-26H,1-2H3.
What are the key properties of 4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline?
4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline has a molecular weight of 582.77 g/mol, XLogP of 11.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline is sourced from PubChem (CID 166908532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).