11-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole

C40H23N3OS — CID 118154159

IUPAC11-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole
SMILESc1ccc(-c2nc(-c3cccc4c3sc3ccccc34)cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)n2)cc1
InChIInChI=1S/C40H23N3OS/c1-2-11-24(12-3-1)40-41-32(29-17-10-16-28-27-15-6-9-20-37(27)45-39(28)29)23-38(42-40)43-33-18-7-4-13-25(33)30-22-36-31(21-34(30)43)26-14-5-8-19-35(26)44-36/h1-23H
InChIKeyZEBDMFGFIJZUKP-UHFFFAOYSA-N
MW593.71 g/mol
LogP11.18
Rot. Bonds3

About 11-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole

11-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole (PubChem CID 118154159) has the molecular formula C40H23N3OS and a molecular weight of 593.71 g/mol. Its IUPAC name is 11-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

Compound Name11-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole
PubChem CID118154159
Molecular FormulaC40H23N3OS
Molecular Weight593.71 g/mol
Exact Mass593.16
IUPAC Name11-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole
SMILESc1ccc(-c2nc(-c3cccc4c3sc3ccccc34)cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)n2)cc1
InChIInChI=1S/C40H23N3OS/c1-2-11-24(12-3-1)40-41-32(29-17-10-16-28-27-15-6-9-20-37(27)45-39(28)29)23-38(42-40)43-33-18-7-4-13-25(33)30-22-36-31(21-34(30)43)26-14-5-8-19-35(26)44-36/h1-23H
InChIKeyZEBDMFGFIJZUKP-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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Frequently Asked Questions

What is the IUPAC name of 11-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole?
The IUPAC name of 11-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole (CID 118154159) is 11-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole.
What is the SMILES notation for 11-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole?
The canonical SMILES for 11-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole is c1ccc(-c2nc(-c3cccc4c3sc3ccccc34)cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)n2)cc1.
What is the InChIKey of 11-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole?
The InChIKey is ZEBDMFGFIJZUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3OS/c1-2-11-24(12-3-1)40-41-32(29-17-10-16-28-27-15-6-9-20-37(27)45-39(28)29)23-38(42-40)43-33-18-7-4-13-25(33)30-22-36-31(21-34(30)43)26-14-5-8-19-35(26)44-36/h1-23H.
What are the key properties of 11-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole?
11-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole 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 11-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 118154159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).