5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine

C34H21N3S2 — CID 118698479

IUPAC5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine
SMILESc1ccc(-c2ccc3c(c2)Sc2cc(-c4cncnc4)ccc2C32c3ccccc3Sc3ccccc32)nc1
InChIInChI=1S/C34H21N3S2/c1-3-10-30-25(7-1)34(26-8-2-4-11-31(26)38-30)27-14-12-22(24-19-35-21-36-20-24)17-32(27)39-33-18-23(13-15-28(33)34)29-9-5-6-16-37-29/h1-21H
InChIKeyQHRLXLJFXFYQQU-UHFFFAOYSA-N
MW535.70 g/mol
LogP8.52
Rot. Bonds2

About 5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine

5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine (PubChem CID 118698479) has the molecular formula C34H21N3S2 and a molecular weight of 535.70 g/mol. Its IUPAC name is 5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine.

Molecular Properties

Compound Name5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine
PubChem CID118698479
Molecular FormulaC34H21N3S2
Molecular Weight535.70 g/mol
Exact Mass535.12
IUPAC Name5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine
SMILESc1ccc(-c2ccc3c(c2)Sc2cc(-c4cncnc4)ccc2C32c3ccccc3Sc3ccccc32)nc1
InChIInChI=1S/C34H21N3S2/c1-3-10-30-25(7-1)34(26-8-2-4-11-31(26)38-30)27-14-12-22(24-19-35-21-36-20-24)17-32(27)39-33-18-23(13-15-28(33)34)29-9-5-6-16-37-29/h1-21H
InChIKeyQHRLXLJFXFYQQU-UHFFFAOYSA-N
XLogP8.52
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.70
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine
CID 118698668
2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine
CID 118698476
2-phenyl-4-pyridin-2-yl-6-(4-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166737877
3-[3-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)phenyl]pyridine
CID 118698507
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 166995817
4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
CID 166995592
2,6-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698152
9-phenyl-4-(3-pyridin-2-yl-9,9'-spirobi[thioxanthene]-2'-yl)carbazole
CID 118698418
5-(7-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-yl)pyrimidine
CID 147794397
4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)pyridine
CID 146495369
9-phenyl-4-(3-pyridin-2-yl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698412
2-(3-pyridin-3-yl-9,9'-spirobi[xanthene]-3'-yl)pyridine
CID 118698448

Frequently Asked Questions

What is the IUPAC name of 5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine?
The IUPAC name of 5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine (CID 118698479) is 5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine.
What is the SMILES notation for 5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine?
The canonical SMILES for 5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine is c1ccc(-c2ccc3c(c2)Sc2cc(-c4cncnc4)ccc2C32c3ccccc3Sc3ccccc32)nc1.
What is the InChIKey of 5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine?
The InChIKey is QHRLXLJFXFYQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N3S2/c1-3-10-30-25(7-1)34(26-8-2-4-11-31(26)38-30)27-14-12-22(24-19-35-21-36-20-24)17-32(27)39-33-18-23(13-15-28(33)34)29-9-5-6-16-37-29/h1-21H.
What are the key properties of 5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine?
5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine has a molecular weight of 535.70 g/mol, XLogP of 8.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine is sourced from PubChem (CID 118698479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).