4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine

C40H23N3OS — CID 129291441

IUPAC4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1cc(-c2ccc3oc4c(-n5c6ccccc6c6ccccc65)ncnc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C40H23N3OS/c1-4-16-33-28(11-1)29-12-2-5-17-34(29)43(33)40-38-37(41-23-42-40)32-22-25(19-20-35(32)44-38)24-9-7-10-26(21-24)27-14-8-15-31-30-13-3-6-18-36(30)45-39(27)31/h1-23H
InChIKeyZOJUVXXEVQEDME-UHFFFAOYSA-N
MW593.71 g/mol
LogP11.18
Rot. Bonds3

About 4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine

4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 129291441) has the molecular formula C40H23N3OS and a molecular weight of 593.71 g/mol. Its IUPAC name is 4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID129291441
Molecular FormulaC40H23N3OS
Molecular Weight593.71 g/mol
Exact Mass593.16
IUPAC Name4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1cc(-c2ccc3oc4c(-n5c6ccccc6c6ccccc65)ncnc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C40H23N3OS/c1-4-16-33-28(11-1)29-12-2-5-17-34(29)43(33)40-38-37(41-23-42-40)32-22-25(19-20-35(32)44-38)24-9-7-10-26(21-24)27-14-8-15-31-30-13-3-6-18-36(30)45-39(27)31/h1-23H
InChIKeyZOJUVXXEVQEDME-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

4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578992
4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485304
4-(3-dibenzothiophen-4-ylphenyl)-8-[3-phenyl-5-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 170655080
8-carbazol-9-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-(3-carbazol-9-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-dibenzofuran-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 161391565
8-carbazol-9-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-(3-carbazol-9-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-(3-dibenzofuran-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 158582607
4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485325
4-(4-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578991
8-(3-dibenzofuran-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-dibenzothiophen-4-yl-4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 159560395
4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129291419
4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129291463
2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine
CID 146600430
8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 159799656

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 129291441) is 4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1cc(-c2ccc3oc4c(-n5c6ccccc6c6ccccc65)ncnc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is ZOJUVXXEVQEDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3OS/c1-4-16-33-28(11-1)29-12-2-5-17-34(29)43(33)40-38-37(41-23-42-40)32-22-25(19-20-35(32)44-38)24-9-7-10-26(21-24)27-14-8-15-31-30-13-3-6-18-36(30)45-39(27)31/h1-23H.
What are the key properties of 4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-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 4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 129291441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).