4-(6-dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C37H21N5OS — CID 134399095

IUPAC4-(6-dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3sc4c(-c5cccc(-c6cccc7c6oc6ccccc67)n5)nc(-c5ccccn5)nc4c3c2)nc1
InChIInChI=1S/C37H21N5OS/c1-2-16-31-23(9-1)24-10-7-11-25(35(24)43-31)28-14-8-15-29(40-28)34-36-33(41-37(42-34)30-13-4-6-20-39-30)26-21-22(17-18-32(26)44-36)27-12-3-5-19-38-27/h1-21H
InChIKeySDEFYJULPJGMMR-UHFFFAOYSA-N
MW583.68 g/mol
LogP9.60
Rot. Bonds4

About 4-(6-dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine

4-(6-dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 134399095) has the molecular formula C37H21N5OS and a molecular weight of 583.68 g/mol. Its IUPAC name is 4-(6-dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(6-dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID134399095
Molecular FormulaC37H21N5OS
Molecular Weight583.68 g/mol
Exact Mass583.15
IUPAC Name4-(6-dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3sc4c(-c5cccc(-c6cccc7c6oc6ccccc67)n5)nc(-c5ccccn5)nc4c3c2)nc1
InChIInChI=1S/C37H21N5OS/c1-2-16-31-23(9-1)24-10-7-11-25(35(24)43-31)28-14-8-15-29(40-28)34-36-33(41-37(42-34)30-13-4-6-20-39-30)26-21-22(17-18-32(26)44-36)27-12-3-5-19-38-27/h1-21H
InChIKeySDEFYJULPJGMMR-UHFFFAOYSA-N
XLogP9.60
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(6-dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(6-dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 134399095) is 4-(6-dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(6-dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(6-dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc3sc4c(-c5cccc(-c6cccc7c6oc6ccccc67)n5)nc(-c5ccccn5)nc4c3c2)nc1.
What is the InChIKey of 4-(6-dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is SDEFYJULPJGMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5OS/c1-2-16-31-23(9-1)24-10-7-11-25(35(24)43-31)28-14-8-15-29(40-28)34-36-33(41-37(42-34)30-13-4-6-20-39-30)26-21-22(17-18-32(26)44-36)27-12-3-5-19-38-27/h1-21H.
What are the key properties of 4-(6-dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
4-(6-dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 583.68 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-dibenzofuran-4-yl-2-pyridinyl)-2,8-dipyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 134399095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).