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

C25H17ClN2S — CID 126718718

IUPAC2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(Cl)nc4c3sc3ccccc34)cc21
InChIInChI=1S/C25H17ClN2S/c1-25(2)18-9-5-3-7-15(18)16-12-11-14(13-19(16)25)21-23-22(28-24(26)27-21)17-8-4-6-10-20(17)29-23/h3-13H,1-2H3
InChIKeyFKZVTYPTXXICBB-UHFFFAOYSA-N
MW412.95 g/mol
LogP7.47
Rot. Bonds1

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

2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 126718718) has the molecular formula C25H17ClN2S and a molecular weight of 412.95 g/mol. Its IUPAC name is 2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID126718718
Molecular FormulaC25H17ClN2S
Molecular Weight412.95 g/mol
Exact Mass412.08
IUPAC Name2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(Cl)nc4c3sc3ccccc34)cc21
InChIInChI=1S/C25H17ClN2S/c1-25(2)18-9-5-3-7-15(18)16-12-11-14(13-19(16)25)21-23-22(28-24(26)27-21)17-8-4-6-10-20(17)29-23/h3-13H,1-2H3
InChIKeyFKZVTYPTXXICBB-UHFFFAOYSA-N
XLogP7.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.95
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153028480
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
4-(9,9-dimethylfluoren-2-yl)-2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 139499610
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)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309394
2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 140905578
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
2-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163532400
2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118544075
4-(9,9-dimethylfluoren-2-yl)-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[1,2-dihydrofluorene-9,10'-anthracene]-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163898031
2-(9,9-dimethylfluoren-2-yl)-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158146662
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491338

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 126718718) is 2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3nc(Cl)nc4c3sc3ccccc34)cc21.
What is the InChIKey of 2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is FKZVTYPTXXICBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2S/c1-25(2)18-9-5-3-7-15(18)16-12-11-14(13-19(16)25)21-23-22(28-24(26)27-21)17-8-4-6-10-20(17)29-23/h3-13H,1-2H3.
What are the key properties of 2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 412.95 g/mol, XLogP of 7.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 126718718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).