5-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline

C33H19NOS — CID 129134378

IUPAC5-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
SMILESc1ccc2c(c1)oc1ccc(-c3ccc(-c4nc5sc6ccccc6c5c5ccccc45)cc3)cc12
InChIInChI=1S/C33H19NOS/c1-2-9-25-24(8-1)31-26-10-4-6-12-30(26)36-33(31)34-32(25)21-15-13-20(14-16-21)22-17-18-29-27(19-22)23-7-3-5-11-28(23)35-29/h1-19H
InChIKeyMSTHUXDEPKKSCL-UHFFFAOYSA-N
MW477.59 g/mol
LogP9.84
Rot. Bonds2

About 5-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline

5-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline (PubChem CID 129134378) has the molecular formula C33H19NOS and a molecular weight of 477.59 g/mol. Its IUPAC name is 5-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline.

Molecular Properties

Compound Name5-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
PubChem CID129134378
Molecular FormulaC33H19NOS
Molecular Weight477.59 g/mol
Exact Mass477.12
IUPAC Name5-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
SMILESc1ccc2c(c1)oc1ccc(-c3ccc(-c4nc5sc6ccccc6c5c5ccccc45)cc3)cc12
InChIInChI=1S/C33H19NOS/c1-2-9-25-24(8-1)31-26-10-4-6-12-30(26)36-33(31)34-32(25)21-15-13-20(14-16-21)22-17-18-29-27(19-22)23-7-3-5-11-28(23)35-29/h1-19H
InChIKeyMSTHUXDEPKKSCL-UHFFFAOYSA-N
XLogP9.84
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline?
The IUPAC name of 5-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline (CID 129134378) is 5-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline.
What is the SMILES notation for 5-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline?
The canonical SMILES for 5-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline is c1ccc2c(c1)oc1ccc(-c3ccc(-c4nc5sc6ccccc6c5c5ccccc45)cc3)cc12.
What is the InChIKey of 5-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline?
The InChIKey is MSTHUXDEPKKSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19NOS/c1-2-9-25-24(8-1)31-26-10-4-6-12-30(26)36-33(31)34-32(25)21-15-13-20(14-16-21)22-17-18-29-27(19-22)23-7-3-5-11-28(23)35-29/h1-19H.
What are the key properties of 5-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline?
5-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline has a molecular weight of 477.59 g/mol, XLogP of 9.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-dibenzofuran-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline is sourced from PubChem (CID 129134378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).