4-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine

C34H21N3S2 — CID 118698668

IUPAC4-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine
SMILESc1ccc(-c2ccc3c(c2)Sc2cc(-c4ccncn4)ccc2C32c3ccccc3Sc3ccccc32)nc1
InChIInChI=1S/C34H21N3S2/c1-3-10-30-24(7-1)34(25-8-2-4-11-31(25)38-30)26-14-12-22(28-9-5-6-17-36-28)19-32(26)39-33-20-23(13-15-27(33)34)29-16-18-35-21-37-29/h1-21H
InChIKeyNTEKXCUAWNKURO-UHFFFAOYSA-N
MW535.70 g/mol
LogP8.52
Rot. Bonds2

About 4-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine

4-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine (PubChem CID 118698668) has the molecular formula C34H21N3S2 and a molecular weight of 535.70 g/mol. Its IUPAC name is 4-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine.

Molecular Properties

Compound Name4-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine
PubChem CID118698668
Molecular FormulaC34H21N3S2
Molecular Weight535.70 g/mol
Exact Mass535.12
IUPAC Name4-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine
SMILESc1ccc(-c2ccc3c(c2)Sc2cc(-c4ccncn4)ccc2C32c3ccccc3Sc3ccccc32)nc1
InChIInChI=1S/C34H21N3S2/c1-3-10-30-24(7-1)34(25-8-2-4-11-31(25)38-30)26-14-12-22(28-9-5-6-17-36-28)19-32(26)39-33-20-23(13-15-27(33)34)29-16-18-35-21-37-29/h1-21H
InChIKeyNTEKXCUAWNKURO-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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Frequently Asked Questions

What is the IUPAC name of 4-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine?
The IUPAC name of 4-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine (CID 118698668) is 4-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine.
What is the SMILES notation for 4-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine?
The canonical SMILES for 4-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine is c1ccc(-c2ccc3c(c2)Sc2cc(-c4ccncn4)ccc2C32c3ccccc3Sc3ccccc32)nc1.
What is the InChIKey of 4-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine?
The InChIKey is NTEKXCUAWNKURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N3S2/c1-3-10-30-24(7-1)34(25-8-2-4-11-31(25)38-30)26-14-12-22(28-9-5-6-17-36-28)19-32(26)39-33-20-23(13-15-27(33)34)29-16-18-35-21-37-29/h1-21H.
What are the key properties of 4-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine?
4-(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 4-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)pyrimidine is sourced from PubChem (CID 118698668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).