2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C28H17N3S — CID 118232483

IUPAC2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)sc1cnc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc12
InChIInChI=1S/C28H17N3S/c1-4-10-23-20(7-1)21-8-2-5-11-24(21)31(23)19-15-13-18(14-16-19)28-29-17-26-27(30-28)22-9-3-6-12-25(22)32-26/h1-17H
InChIKeyZIHJBBIJVROTGR-UHFFFAOYSA-N
MW427.53 g/mol
LogP7.61
Rot. Bonds2

About 2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118232483) has the molecular formula C28H17N3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118232483
Molecular FormulaC28H17N3S
Molecular Weight427.53 g/mol
Exact Mass427.11
IUPAC Name2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)sc1cnc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc12
InChIInChI=1S/C28H17N3S/c1-4-10-23-20(7-1)21-8-2-5-11-24(21)31(23)19-15-13-18(14-16-19)28-29-17-26-27(30-28)22-9-3-6-12-25(22)32-26/h1-17H
InChIKeyZIHJBBIJVROTGR-UHFFFAOYSA-N
XLogP7.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232330
4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232334
2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 122471214
8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271437
7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 144919691
4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 90211472
9-(4-dibenzothiophen-2-ylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438044
2-carbazol-9-yl-6-methyl-[1]benzothiolo[3,2-d]pyrimidine;2-carbazol-9-yl-8-methyl-[1]benzothiolo[3,2-d]pyrimidine;6-methyl-[1]benzothiolo[3,2-b]pyridine;6-methyl-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;8-methyl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160723673
dibenzothiophene;9-phenylcarbazole
CID 142415981
7-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 157289534
2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 172515267

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 118232483) is 2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)sc1cnc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc12.
What is the InChIKey of 2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ZIHJBBIJVROTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3S/c1-4-10-23-20(7-1)21-8-2-5-11-24(21)31(23)19-15-13-18(14-16-19)28-29-17-26-27(30-28)22-9-3-6-12-25(22)32-26/h1-17H.
What are the key properties of 2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 427.53 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118232483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).