8-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-d]pyrimidine

C32H16N4O2S — CID 118245430

IUPAC8-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc2c(c1)sc1c(-c3ccc4oc5ccc(-c6cccc7c6oc6ncncc67)cc5c4c3)ncnc12
InChIInChI=1S/C32H16N4O2S/c1-2-7-27-21(4-1)29-31(39-27)28(34-16-35-29)18-9-11-26-23(13-18)22-12-17(8-10-25(22)37-26)19-5-3-6-20-24-14-33-15-36-32(24)38-30(19)20/h1-16H
InChIKeyMUXDWOOAPQZQTG-UHFFFAOYSA-N
MW520.57 g/mol
LogP8.77
Rot. Bonds2

About 8-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-d]pyrimidine

8-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 118245430) has the molecular formula C32H16N4O2S and a molecular weight of 520.57 g/mol. Its IUPAC name is 8-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name8-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-d]pyrimidine
PubChem CID118245430
Molecular FormulaC32H16N4O2S
Molecular Weight520.57 g/mol
Exact Mass520.10
IUPAC Name8-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc2c(c1)sc1c(-c3ccc4oc5ccc(-c6cccc7c6oc6ncncc67)cc5c4c3)ncnc12
InChIInChI=1S/C32H16N4O2S/c1-2-7-27-21(4-1)29-31(39-27)28(34-16-35-29)18-9-11-26-23(13-18)22-12-17(8-10-25(22)37-26)19-5-3-6-20-24-14-33-15-36-32(24)38-30(19)20/h1-16H
InChIKeyMUXDWOOAPQZQTG-UHFFFAOYSA-N
XLogP8.77
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 8-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-d]pyrimidine (CID 118245430) is 8-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 8-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 8-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-d]pyrimidine is c1ccc2c(c1)sc1c(-c3ccc4oc5ccc(-c6cccc7c6oc6ncncc67)cc5c4c3)ncnc12.
What is the InChIKey of 8-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is MUXDWOOAPQZQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N4O2S/c1-2-7-27-21(4-1)29-31(39-27)28(34-16-35-29)18-9-11-26-23(13-18)22-12-17(8-10-25(22)37-26)19-5-3-6-20-24-14-33-15-36-32(24)38-30(19)20/h1-16H.
What are the key properties of 8-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-d]pyrimidine?
8-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 520.57 g/mol, XLogP of 8.77, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 118245430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).