2-[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine

C41H23NOS2 — CID 71277945

IUPAC2-[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine
SMILESc1ccc(-c2cc(-c3ccc4oc5ccc6ccccc6c5c4c3)cc(-c3ccc4sc5sc6ccccc6c5c4c3)c2)nc1
InChIInChI=1S/C41H23NOS2/c1-2-8-30-24(7-1)12-16-36-39(30)32-22-25(13-15-35(32)43-36)27-19-28(21-29(20-27)34-10-5-6-18-42-34)26-14-17-38-33(23-26)40-31-9-3-4-11-37(31)44-41(40)45-38/h1-23H
InChIKeyOWEWGZDKLIDWSY-UHFFFAOYSA-N
MW609.78 g/mol
LogP12.72
Rot. Bonds3

About 2-[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine

2-[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine (PubChem CID 71277945) has the molecular formula C41H23NOS2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 2-[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine.

Molecular Properties

Compound Name2-[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine
PubChem CID71277945
Molecular FormulaC41H23NOS2
Molecular Weight609.78 g/mol
Exact Mass609.12
IUPAC Name2-[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine
SMILESc1ccc(-c2cc(-c3ccc4oc5ccc6ccccc6c5c4c3)cc(-c3ccc4sc5sc6ccccc6c5c4c3)c2)nc1
InChIInChI=1S/C41H23NOS2/c1-2-8-30-24(7-1)12-16-36-39(30)32-22-25(13-15-35(32)43-36)27-19-28(21-29(20-27)34-10-5-6-18-42-34)26-14-17-38-33(23-26)40-31-9-3-4-11-37(31)44-41(40)45-38/h1-23H
InChIKeyOWEWGZDKLIDWSY-UHFFFAOYSA-N
XLogP12.72
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.78
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine?
The IUPAC name of 2-[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine (CID 71277945) is 2-[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine.
What is the SMILES notation for 2-[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine?
The canonical SMILES for 2-[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine is c1ccc(-c2cc(-c3ccc4oc5ccc6ccccc6c5c4c3)cc(-c3ccc4sc5sc6ccccc6c5c4c3)c2)nc1.
What is the InChIKey of 2-[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine?
The InChIKey is OWEWGZDKLIDWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23NOS2/c1-2-8-30-24(7-1)12-16-36-39(30)32-22-25(13-15-35(32)43-36)27-19-28(21-29(20-27)34-10-5-6-18-42-34)26-14-17-38-33(23-26)40-31-9-3-4-11-37(31)44-41(40)45-38/h1-23H.
What are the key properties of 2-[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine?
2-[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine has a molecular weight of 609.78 g/mol, XLogP of 12.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)-5-naphtho[2,1-b][1]benzofuran-10-ylphenyl]pyridine is sourced from PubChem (CID 71277945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).