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

C32H16N4O2S — CID 118245311

IUPAC4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3ccc4oc5ccc(-c6ncnc7c6sc6ccccc67)cc5c4c3)ncnc12
InChIInChI=1S/C32H16N4O2S/c1-3-7-23-19(5-1)29-31(38-23)27(33-15-35-29)17-9-11-24-21(13-17)22-14-18(10-12-25(22)37-24)28-32-30(36-16-34-28)20-6-2-4-8-26(20)39-32/h1-16H
InChIKeyKYSPQTLLRBNNPQ-UHFFFAOYSA-N
MW520.57 g/mol
LogP8.77
Rot. Bonds2

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

4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118245311) has the molecular formula C32H16N4O2S and a molecular weight of 520.57 g/mol. Its IUPAC name is 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID118245311
Molecular FormulaC32H16N4O2S
Molecular Weight520.57 g/mol
Exact Mass520.10
IUPAC Name4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3ccc4oc5ccc(-c6ncnc7c6sc6ccccc67)cc5c4c3)ncnc12
InChIInChI=1S/C32H16N4O2S/c1-3-7-23-19(5-1)29-31(38-23)27(33-15-35-29)17-9-11-24-21(13-17)22-14-18(10-12-25(22)37-24)28-32-30(36-16-34-28)20-6-2-4-8-26(20)39-32/h1-16H
InChIKeyKYSPQTLLRBNNPQ-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 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 118245311) is 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)oc1c(-c3ccc4oc5ccc(-c6ncnc7c6sc6ccccc67)cc5c4c3)ncnc12.
What is the InChIKey of 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is KYSPQTLLRBNNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N4O2S/c1-3-7-23-19(5-1)29-31(38-23)27(33-15-35-29)17-9-11-24-21(13-17)22-14-18(10-12-25(22)37-24)28-32-30(36-16-34-28)20-6-2-4-8-26(20)39-32/h1-16H.
What are the key properties of 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-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 4-[8-([1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118245311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).