2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline

C41H32N2S — CID 166908729

IUPAC2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline
SMILESCC1(C)c2ccccc2Sc2c(-c3cccc(C4N=C(c5ccc(-c6ccccc6)cc5)c5ccccc5N4)c3)cccc21
InChIInChI=1S/C41H32N2S/c1-41(2)34-18-7-9-21-37(34)44-39-32(17-11-19-35(39)41)30-14-10-15-31(26-30)40-42-36-20-8-6-16-33(36)38(43-40)29-24-22-28(23-25-29)27-12-4-3-5-13-27/h3-26,40,42H,1-2H3
InChIKeyXWZDNHSLTUMXHQ-UHFFFAOYSA-N
MW584.79 g/mol
LogP10.77
Rot. Bonds4

About 2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline

2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline (PubChem CID 166908729) has the molecular formula C41H32N2S and a molecular weight of 584.79 g/mol. Its IUPAC name is 2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline.

Molecular Properties

Compound Name2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline
PubChem CID166908729
Molecular FormulaC41H32N2S
Molecular Weight584.79 g/mol
Exact Mass584.23
IUPAC Name2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline
SMILESCC1(C)c2ccccc2Sc2c(-c3cccc(C4N=C(c5ccc(-c6ccccc6)cc5)c5ccccc5N4)c3)cccc21
InChIInChI=1S/C41H32N2S/c1-41(2)34-18-7-9-21-37(34)44-39-32(17-11-19-35(39)41)30-14-10-15-31(26-30)40-42-36-20-8-6-16-33(36)38(43-40)29-24-22-28(23-25-29)27-12-4-3-5-13-27/h3-26,40,42H,1-2H3
InChIKeyXWZDNHSLTUMXHQ-UHFFFAOYSA-N
XLogP10.77
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline
CID 166908757
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
8-[3-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 146325564
4-[3-[4-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydroquinazoline
CID 166914687
4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline
CID 118133987
2-[3-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-4'-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 146494903
3-phenyl-12-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-6b,7-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 144956850
2-(4-nitrophenyl)-4-phenyl-1,2-dihydroquinazoline
CID 132933614
1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole
CID 129312385
15-phenyl-8-(4-phenylphenyl)-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene
CID 144995351
9,9-dimethyl-N-naphthalen-1-yl-N-(4-phenylphenyl)thioxanthen-4-amine
CID 118134144
4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine
CID 174266310

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline?
The IUPAC name of 2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline (CID 166908729) is 2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline.
What is the SMILES notation for 2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline?
The canonical SMILES for 2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline is CC1(C)c2ccccc2Sc2c(-c3cccc(C4N=C(c5ccc(-c6ccccc6)cc5)c5ccccc5N4)c3)cccc21.
What is the InChIKey of 2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline?
The InChIKey is XWZDNHSLTUMXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N2S/c1-41(2)34-18-7-9-21-37(34)44-39-32(17-11-19-35(39)41)30-14-10-15-31(26-30)40-42-36-20-8-6-16-33(36)38(43-40)29-24-22-28(23-25-29)27-12-4-3-5-13-27/h3-26,40,42H,1-2H3.
What are the key properties of 2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline?
2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline has a molecular weight of 584.79 g/mol, XLogP of 10.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9,9-dimethylthioxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-1,2-dihydroquinazoline is sourced from PubChem (CID 166908729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).