8-[4-(9H-carbazol-1-yl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

C46H27N3OS — CID 149267006

IUPAC8-[4-(9H-carbazol-1-yl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1ccc2c(c1)[nH]c1c(-c3ccc(-c4ccc5sc6nc(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)cnc6c5c4)cc3)cccc12
InChIInChI=1S/C46H27N3OS/c1-3-13-39-34(7-1)36-11-5-9-32(43(36)48-39)28-17-15-27(16-18-28)31-23-24-42-38(25-31)44-46(51-42)49-40(26-47-44)30-21-19-29(20-22-30)33-10-6-12-37-35-8-2-4-14-41(35)50-45(33)37/h1-26,48H
InChIKeyXQIKLWPJLHVEQA-UHFFFAOYSA-N
MW669.81 g/mol
LogP13.05
Rot. Bonds4

About 8-[4-(9H-carbazol-1-yl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

8-[4-(9H-carbazol-1-yl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 149267006) has the molecular formula C46H27N3OS and a molecular weight of 669.81 g/mol. Its IUPAC name is 8-[4-(9H-carbazol-1-yl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name8-[4-(9H-carbazol-1-yl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID149267006
Molecular FormulaC46H27N3OS
Molecular Weight669.81 g/mol
Exact Mass669.19
IUPAC Name8-[4-(9H-carbazol-1-yl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESc1ccc2c(c1)[nH]c1c(-c3ccc(-c4ccc5sc6nc(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)cnc6c5c4)cc3)cccc12
InChIInChI=1S/C46H27N3OS/c1-3-13-39-34(7-1)36-11-5-9-32(43(36)48-39)28-17-15-27(16-18-28)31-23-24-42-38(25-31)44-46(51-42)49-40(26-47-44)30-21-19-29(20-22-30)33-10-6-12-37-35-8-2-4-14-41(35)50-45(33)37/h1-26,48H
InChIKeyXQIKLWPJLHVEQA-UHFFFAOYSA-N
XLogP13.05
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 513.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(9H-carbazol-1-yl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 8-[4-(9H-carbazol-1-yl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (CID 149267006) is 8-[4-(9H-carbazol-1-yl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 8-[4-(9H-carbazol-1-yl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 8-[4-(9H-carbazol-1-yl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is c1ccc2c(c1)[nH]c1c(-c3ccc(-c4ccc5sc6nc(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)cnc6c5c4)cc3)cccc12.
What is the InChIKey of 8-[4-(9H-carbazol-1-yl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is XQIKLWPJLHVEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3OS/c1-3-13-39-34(7-1)36-11-5-9-32(43(36)48-39)28-17-15-27(16-18-28)31-23-24-42-38(25-31)44-46(51-42)49-40(26-47-44)30-21-19-29(20-22-30)33-10-6-12-37-35-8-2-4-14-41(35)50-45(33)37/h1-26,48H.
What are the key properties of 8-[4-(9H-carbazol-1-yl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
8-[4-(9H-carbazol-1-yl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 669.81 g/mol, XLogP of 13.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(9H-carbazol-1-yl)phenyl]-3-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 149267006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).