2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C40H23N3S2 — CID 118530433

IUPAC2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cc4c(cc3-n3c5ccccc5c5ccccc53)sc3ccccc34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C40H23N3S2/c1-2-12-24(13-3-1)37-39-38(28-17-7-11-21-35(28)45-39)42-40(41-37)30-22-29-27-16-6-10-20-34(27)44-36(29)23-33(30)43-31-18-8-4-14-25(31)26-15-5-9-19-32(26)43/h1-23H
InChIKeyDIDNJPCUHHUYJS-UHFFFAOYSA-N
MW609.78 g/mol
LogP11.64
Rot. Bonds3

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

2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118530433) has the molecular formula C40H23N3S2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118530433
Molecular FormulaC40H23N3S2
Molecular Weight609.78 g/mol
Exact Mass609.13
IUPAC Name2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cc4c(cc3-n3c5ccccc5c5ccccc53)sc3ccccc34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C40H23N3S2/c1-2-12-24(13-3-1)37-39-38(28-17-7-11-21-35(28)45-39)42-40(41-37)30-22-29-27-16-6-10-20-34(27)44-36(29)23-33(30)43-31-18-8-4-14-25(31)26-15-5-9-19-32(26)43/h1-23H
InChIKeyDIDNJPCUHHUYJS-UHFFFAOYSA-N
XLogP11.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.78
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 162781009
2-(3-carbazol-9-yldibenzothiophen-4-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118530436
2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978453
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylcarbazol-9-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 162780993
4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158207930
2-(10-carbazol-9-ylnaphtho[2,1-b][1]benzothiol-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 164707512
2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385
9-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole
CID 155120615
2-(12-carbazol-9-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170183534
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519398
4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
4-[4-(4-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146281216

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 118530433) is 2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cc4c(cc3-n3c5ccccc5c5ccccc53)sc3ccccc34)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is DIDNJPCUHHUYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3S2/c1-2-12-24(13-3-1)37-39-38(28-17-7-11-21-35(28)45-39)42-40(41-37)30-22-29-27-16-6-10-20-34(27)44-36(29)23-33(30)43-31-18-8-4-14-25(31)26-15-5-9-19-32(26)43/h1-23H.
What are the key properties of 2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 609.78 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbazol-9-yldibenzothiophen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118530433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).