4-(6,8-diphenyldibenzofuran-1-yl)-2-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C39H23N3OS — CID 152819070

IUPAC4-(6,8-diphenyldibenzofuran-1-yl)-2-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)c3oc4cccc(-c5nc(-c6ccccn6)nc6c5sc5ccccc56)c4c3c2)cc1
InChIInChI=1S/C39H23N3OS/c1-3-12-24(13-4-1)26-22-29(25-14-5-2-6-15-25)37-30(23-26)34-28(17-11-19-32(34)43-37)36-38-35(27-16-7-8-20-33(27)44-38)41-39(42-36)31-18-9-10-21-40-31/h1-23H
InChIKeySTDZICXBGWDOEL-UHFFFAOYSA-N
MW581.70 g/mol
LogP10.81
Rot. Bonds4

About 4-(6,8-diphenyldibenzofuran-1-yl)-2-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine

4-(6,8-diphenyldibenzofuran-1-yl)-2-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 152819070) has the molecular formula C39H23N3OS and a molecular weight of 581.70 g/mol. Its IUPAC name is 4-(6,8-diphenyldibenzofuran-1-yl)-2-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(6,8-diphenyldibenzofuran-1-yl)-2-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID152819070
Molecular FormulaC39H23N3OS
Molecular Weight581.70 g/mol
Exact Mass581.16
IUPAC Name4-(6,8-diphenyldibenzofuran-1-yl)-2-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)c3oc4cccc(-c5nc(-c6ccccn6)nc6c5sc5ccccc56)c4c3c2)cc1
InChIInChI=1S/C39H23N3OS/c1-3-12-24(13-4-1)26-22-29(25-14-5-2-6-15-25)37-30(23-26)34-28(17-11-19-32(34)43-37)36-38-35(27-16-7-8-20-33(27)44-38)41-39(42-36)31-18-9-10-21-40-31/h1-23H
InChIKeySTDZICXBGWDOEL-UHFFFAOYSA-N
XLogP10.81
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6,8-diphenyldibenzofuran-1-yl)-2-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(6,8-diphenyldibenzofuran-1-yl)-2-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 152819070) is 4-(6,8-diphenyldibenzofuran-1-yl)-2-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(6,8-diphenyldibenzofuran-1-yl)-2-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(6,8-diphenyldibenzofuran-1-yl)-2-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cc(-c3ccccc3)c3oc4cccc(-c5nc(-c6ccccn6)nc6c5sc5ccccc56)c4c3c2)cc1.
What is the InChIKey of 4-(6,8-diphenyldibenzofuran-1-yl)-2-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is STDZICXBGWDOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3OS/c1-3-12-24(13-4-1)26-22-29(25-14-5-2-6-15-25)37-30(23-26)34-28(17-11-19-32(34)43-37)36-38-35(27-16-7-8-20-33(27)44-38)41-39(42-36)31-18-9-10-21-40-31/h1-23H.
What are the key properties of 4-(6,8-diphenyldibenzofuran-1-yl)-2-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
4-(6,8-diphenyldibenzofuran-1-yl)-2-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 581.70 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-diphenyldibenzofuran-1-yl)-2-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 152819070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).