4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

C25H18N2S — CID 153028480

IUPAC4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ncnc4c3sc3ccccc34)cc21
InChIInChI=1S/C25H18N2S/c1-25(2)19-9-5-3-7-16(19)17-12-11-15(13-20(17)25)22-24-23(27-14-26-22)18-8-4-6-10-21(18)28-24/h3-14H,1-2H3
InChIKeyVDIMPBQFBWMPEA-UHFFFAOYSA-N
MW378.50 g/mol
LogP6.82
Rot. Bonds1

About 4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 153028480) has the molecular formula C25H18N2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID153028480
Molecular FormulaC25H18N2S
Molecular Weight378.50 g/mol
Exact Mass378.12
IUPAC Name4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ncnc4c3sc3ccccc34)cc21
InChIInChI=1S/C25H18N2S/c1-25(2)19-9-5-3-7-16(19)17-12-11-15(13-20(17)25)22-24-23(27-14-26-22)18-8-4-6-10-21(18)28-24/h3-14H,1-2H3
InChIKeyVDIMPBQFBWMPEA-UHFFFAOYSA-N
XLogP6.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 126718718
4-(3-carbazol-9-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158317746
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
5-[4-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
CID 155018444
4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519507
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine
CID 142491297
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491338
8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 129291457
2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163532400

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 153028480) is 4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ncnc4c3sc3ccccc34)cc21.
What is the InChIKey of 4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is VDIMPBQFBWMPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2S/c1-25(2)19-9-5-3-7-16(19)17-12-11-15(13-20(17)25)22-24-23(27-14-26-22)18-8-4-6-10-21(18)28-24/h3-14H,1-2H3.
What are the key properties of 4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 378.50 g/mol, XLogP of 6.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 153028480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).