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

C28H17N3S — CID 118232330

IUPAC2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cc(-c2ncc3sc4ccccc4c3n2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C28H17N3S/c1-4-13-23-20(10-1)21-11-2-5-14-24(21)31(23)19-9-7-8-18(16-19)28-29-17-26-27(30-28)22-12-3-6-15-25(22)32-26/h1-17H
InChIKeyIVZJJHXBXPWOGF-UHFFFAOYSA-N
MW427.53 g/mol
LogP7.61
Rot. Bonds2

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

2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118232330) has the molecular formula C28H17N3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118232330
Molecular FormulaC28H17N3S
Molecular Weight427.53 g/mol
Exact Mass427.11
IUPAC Name2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cc(-c2ncc3sc4ccccc4c3n2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C28H17N3S/c1-4-13-23-20(10-1)21-11-2-5-14-24(21)31(23)19-9-7-8-18(16-19)28-29-17-26-27(30-28)22-12-3-6-15-25(22)32-26/h1-17H
InChIKeyIVZJJHXBXPWOGF-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-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232483
4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232332
8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271411
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
9-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 138747324
8-(3-carbazol-9-ylphenyl)-2-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271684
4-(3-carbazol-9-ylphenyl)-17-[3-(4-phenylphenyl)phenyl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
CID 139484320
2-(3-carbazol-9-ylphenyl)-9-phenylpyrimido[4,5-b]indole
CID 118232303
9-[3-[4,6-bis[3-(3-dibenzothiophen-3-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-3-ylcarbazole
CID 126632090
2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine
CID 121433906
9-[3-[4-dibenzothiophen-3-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 138747138
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 118232330) is 2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1cc(-c2ncc3sc4ccccc4c3n2)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is IVZJJHXBXPWOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3S/c1-4-13-23-20(10-1)21-11-2-5-14-24(21)31(23)19-9-7-8-18(16-19)28-29-17-26-27(30-28)22-12-3-6-15-25(22)32-26/h1-17H.
What are the key properties of 2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-(3-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-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118232330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).