2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine

C40H23N3OS — CID 130333600

IUPAC2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)nc3oc4ccccc4c23)cc1
InChIInChI=1S/C40H23N3OS/c1-2-12-24(13-3-1)38-37-28-17-6-10-20-34(28)44-40(37)42-39(41-38)27-16-5-9-19-32(27)43-31-18-8-4-14-25(31)29-22-30-26-15-7-11-21-35(26)45-36(30)23-33(29)43/h1-23H
InChIKeyFEYHBPUYELWVJU-UHFFFAOYSA-N
MW593.71 g/mol
LogP11.18
Rot. Bonds3

About 2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine

2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 130333600) has the molecular formula C40H23N3OS and a molecular weight of 593.71 g/mol. Its IUPAC name is 2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
PubChem CID130333600
Molecular FormulaC40H23N3OS
Molecular Weight593.71 g/mol
Exact Mass593.16
IUPAC Name2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)nc3oc4ccccc4c23)cc1
InChIInChI=1S/C40H23N3OS/c1-2-12-24(13-3-1)38-37-28-17-6-10-20-34(28)44-40(37)42-39(41-38)27-16-5-9-19-32(27)43-31-18-8-4-14-25(31)29-22-30-26-15-7-11-21-35(26)45-36(30)23-33(29)43/h1-23H
InChIKeyFEYHBPUYELWVJU-UHFFFAOYSA-N
XLogP11.18
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333587
2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333643
7-[2-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 130334153
9-[2-(4-dibenzofuran-1-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 170534463
2-(4-benzo[b]carbazol-5-ylphenyl)-4-dibenzothiophen-3-yl-[1]benzofuro[2,3-d]pyrimidine
CID 146392014
7-[2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 126652548
14-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 130333981
2-[2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 130333494
4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130334427
1-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 155158751
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine
CID 129224842
7-[3-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 130333597

Frequently Asked Questions

What is the IUPAC name of 2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine (CID 130333600) is 2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)nc3oc4ccccc4c23)cc1.
What is the InChIKey of 2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is FEYHBPUYELWVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3OS/c1-2-12-24(13-3-1)38-37-28-17-6-10-20-34(28)44-40(37)42-39(41-38)27-16-5-9-19-32(27)43-31-18-8-4-14-25(31)29-22-30-26-15-7-11-21-35(26)45-36(30)23-33(29)43/h1-23H.
What are the key properties of 2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 593.71 g/mol, XLogP of 11.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 130333600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).