2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine

C40H23N3OS — CID 167126769

IUPAC2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cncc(-c2nc(-c3cccc4c3-c3ccccc3C43c4ccccc4Oc4ccccc43)c3sc4ccccc4c3n2)c1
InChIInChI=1S/C40H23N3OS/c1-3-15-28-25(12-1)35-27(14-9-18-31(35)40(28)29-16-4-6-19-32(29)44-33-20-7-5-17-30(33)40)37-38-36(26-13-2-8-21-34(26)45-38)42-39(43-37)24-11-10-22-41-23-24/h1-23H
InChIKeyPTGIKGKJCSNVQR-UHFFFAOYSA-N
MW593.71 g/mol
LogP10.04
Rot. Bonds2

About 2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine

2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126769) has the molecular formula C40H23N3OS and a molecular weight of 593.71 g/mol. Its IUPAC name is 2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID167126769
Molecular FormulaC40H23N3OS
Molecular Weight593.71 g/mol
Exact Mass593.16
IUPAC Name2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cncc(-c2nc(-c3cccc4c3-c3ccccc3C43c4ccccc4Oc4ccccc43)c3sc4ccccc4c3n2)c1
InChIInChI=1S/C40H23N3OS/c1-3-15-28-25(12-1)35-27(14-9-18-31(35)40(28)29-16-4-6-19-32(29)44-33-20-7-5-17-30(33)40)37-38-36(26-13-2-8-21-34(26)45-38)42-39(43-37)24-11-10-22-41-23-24/h1-23H
InChIKeyPTGIKGKJCSNVQR-UHFFFAOYSA-N
XLogP10.04
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928887
2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126884
2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126671
2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 147868110
2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126604
2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126494
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126480
2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928785
2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126772
2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928850

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 167126769) is 2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine is c1cncc(-c2nc(-c3cccc4c3-c3ccccc3C43c4ccccc4Oc4ccccc43)c3sc4ccccc4c3n2)c1.
What is the InChIKey of 2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is PTGIKGKJCSNVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3OS/c1-3-15-28-25(12-1)35-27(14-9-18-31(35)40(28)29-16-4-6-19-32(29)44-33-20-7-5-17-30(33)40)37-38-36(26-13-2-8-21-34(26)45-38)42-39(43-37)24-11-10-22-41-23-24/h1-23H.
What are the key properties of 2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 593.71 g/mol, XLogP of 10.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).