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

C39H30N2S — CID 166908750

IUPAC4-(1,2-dihydronaphthalen-1-yl)-2-[4-(9,9-dimethylthioxanthen-2-yl)phenyl]quinazoline
SMILESCC1(C)c2ccccc2Sc2ccc(-c3ccc(-c4nc(C5CC=Cc6ccccc65)c5ccccc5n4)cc3)cc21
InChIInChI=1S/C39H30N2S/c1-39(2)32-15-6-8-17-35(32)42-36-23-22-28(24-33(36)39)25-18-20-27(21-19-25)38-40-34-16-7-5-13-31(34)37(41-38)30-14-9-11-26-10-3-4-12-29(26)30/h3-13,15-24,30H,14H2,1-2H3
InChIKeyHVKZAGGCPRFYGS-UHFFFAOYSA-N
MW558.75 g/mol
LogP10.30
Rot. Bonds3

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

4-(1,2-dihydronaphthalen-1-yl)-2-[4-(9,9-dimethylthioxanthen-2-yl)phenyl]quinazoline (PubChem CID 166908750) has the molecular formula C39H30N2S and a molecular weight of 558.75 g/mol. Its IUPAC name is 4-(1,2-dihydronaphthalen-1-yl)-2-[4-(9,9-dimethylthioxanthen-2-yl)phenyl]quinazoline.

Molecular Properties

Compound Name4-(1,2-dihydronaphthalen-1-yl)-2-[4-(9,9-dimethylthioxanthen-2-yl)phenyl]quinazoline
PubChem CID166908750
Molecular FormulaC39H30N2S
Molecular Weight558.75 g/mol
Exact Mass558.21
IUPAC Name4-(1,2-dihydronaphthalen-1-yl)-2-[4-(9,9-dimethylthioxanthen-2-yl)phenyl]quinazoline
SMILESCC1(C)c2ccccc2Sc2ccc(-c3ccc(-c4nc(C5CC=Cc6ccccc65)c5ccccc5n4)cc3)cc21
InChIInChI=1S/C39H30N2S/c1-39(2)32-15-6-8-17-35(32)42-36-23-22-28(24-33(36)39)25-18-20-27(21-19-25)38-40-34-16-7-5-13-31(34)37(41-38)30-14-9-11-26-10-3-4-12-29(26)30/h3-13,15-24,30H,14H2,1-2H3
InChIKeyHVKZAGGCPRFYGS-UHFFFAOYSA-N
XLogP10.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 510.30
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
4-dibenzothiophen-3-yl-2-(9,9-dimethylthioxanthen-2-yl)quinazoline
CID 163550410
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-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline
CID 166908242
2-[8-(9,9-dimethylthioxanthen-2-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 165382193
4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)quinazoline
CID 142469839
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420
4-[4-[2-(9,9-dimethylthioxanthen-1-yl)phenyl]phenyl]-2-phenylquinazoline
CID 166908532
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
2-(9,9-dimethylthioxanthen-3-yl)-4-(6H-phenalen-2-yl)-6-phenyl-1,3,5-triazine
CID 163714650

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydronaphthalen-1-yl)-2-[4-(9,9-dimethylthioxanthen-2-yl)phenyl]quinazoline?
The IUPAC name of 4-(1,2-dihydronaphthalen-1-yl)-2-[4-(9,9-dimethylthioxanthen-2-yl)phenyl]quinazoline (CID 166908750) is 4-(1,2-dihydronaphthalen-1-yl)-2-[4-(9,9-dimethylthioxanthen-2-yl)phenyl]quinazoline.
What is the SMILES notation for 4-(1,2-dihydronaphthalen-1-yl)-2-[4-(9,9-dimethylthioxanthen-2-yl)phenyl]quinazoline?
The canonical SMILES for 4-(1,2-dihydronaphthalen-1-yl)-2-[4-(9,9-dimethylthioxanthen-2-yl)phenyl]quinazoline is CC1(C)c2ccccc2Sc2ccc(-c3ccc(-c4nc(C5CC=Cc6ccccc65)c5ccccc5n4)cc3)cc21.
What is the InChIKey of 4-(1,2-dihydronaphthalen-1-yl)-2-[4-(9,9-dimethylthioxanthen-2-yl)phenyl]quinazoline?
The InChIKey is HVKZAGGCPRFYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2S/c1-39(2)32-15-6-8-17-35(32)42-36-23-22-28(24-33(36)39)25-18-20-27(21-19-25)38-40-34-16-7-5-13-31(34)37(41-38)30-14-9-11-26-10-3-4-12-29(26)30/h3-13,15-24,30H,14H2,1-2H3.
What are the key properties of 4-(1,2-dihydronaphthalen-1-yl)-2-[4-(9,9-dimethylthioxanthen-2-yl)phenyl]quinazoline?
4-(1,2-dihydronaphthalen-1-yl)-2-[4-(9,9-dimethylthioxanthen-2-yl)phenyl]quinazoline has a molecular weight of 558.75 g/mol, XLogP of 10.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydronaphthalen-1-yl)-2-[4-(9,9-dimethylthioxanthen-2-yl)phenyl]quinazoline is sourced from PubChem (CID 166908750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).