9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile

C40H27N3S — CID 163512881

IUPAC9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile
SMILESCC1(C)c2ccccc2Sc2cc(C#N)c(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)c4ccccc4n3)cc21
InChIInChI=1S/C40H27N3S/c1-40(2)33-15-6-8-17-36(33)44-37-22-28(24-41)32(23-34(37)40)39-42-35-16-7-5-13-31(35)38(43-39)27-20-18-26(19-21-27)30-14-9-11-25-10-3-4-12-29(25)30/h3-23H,1-2H3
InChIKeyDEEJCSNDSWBOKI-UHFFFAOYSA-N
MW581.74 g/mol
LogP10.45
Rot. Bonds3

About 9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile

9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile (PubChem CID 163512881) has the molecular formula C40H27N3S and a molecular weight of 581.74 g/mol. Its IUPAC name is 9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile
PubChem CID163512881
Molecular FormulaC40H27N3S
Molecular Weight581.74 g/mol
Exact Mass581.19
IUPAC Name9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile
SMILESCC1(C)c2ccccc2Sc2cc(C#N)c(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)c4ccccc4n3)cc21
InChIInChI=1S/C40H27N3S/c1-40(2)33-15-6-8-17-36(33)44-37-22-28(24-41)32(23-34(37)40)39-42-35-16-7-5-13-31(35)38(43-39)27-20-18-26(19-21-27)30-14-9-11-25-10-3-4-12-29(25)30/h3-23H,1-2H3
InChIKeyDEEJCSNDSWBOKI-UHFFFAOYSA-N
XLogP10.45
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9,9-dimethylfluoren-4-yl)-4-(4-naphthalen-1-ylphenyl)quinazoline
CID 126536581
2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline
CID 166908757
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-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthene-3-carbonitrile
CID 163965027
9,9-dimethyl-8-[2-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]thioxanthene-1-carbonitrile
CID 163428416
2-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]-4-fluoranthen-3-ylquinazoline
CID 166908242
4-dibenzothiophen-3-yl-2-(9,9-dimethylthioxanthen-2-yl)quinazoline
CID 163550410
4-[4-[4-[4-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 162490340
5-[4-[4-(2-naphthalen-1-ylquinazolin-4-yl)naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile
CID 162490321
4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline
CID 167178363
2-(9,9-dimethylthioxanthen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163972288

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile?
The IUPAC name of 9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile (CID 163512881) is 9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile?
The canonical SMILES for 9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile is CC1(C)c2ccccc2Sc2cc(C#N)c(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)c4ccccc4n3)cc21.
What is the InChIKey of 9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile?
The InChIKey is DEEJCSNDSWBOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3S/c1-40(2)33-15-6-8-17-36(33)44-37-22-28(24-41)32(23-34(37)40)39-42-35-16-7-5-13-31(35)38(43-39)27-20-18-26(19-21-27)30-14-9-11-25-10-3-4-12-29(25)30/h3-23H,1-2H3.
What are the key properties of 9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile?
9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile has a molecular weight of 581.74 g/mol, XLogP of 10.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-2-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]thioxanthene-3-carbonitrile is sourced from PubChem (CID 163512881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).