2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine

C33H20N4S2 — CID 118698476

IUPAC2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc3c(c2)Sc2cc(-c4ncncn4)ccc2C32c3ccccc3Sc3ccccc32)nc1
InChIInChI=1S/C33H20N4S2/c1-3-10-28-23(7-1)33(24-8-2-4-11-29(24)38-28)25-14-12-21(27-9-5-6-16-35-27)17-30(25)39-31-18-22(13-15-26(31)33)32-36-19-34-20-37-32/h1-20H
InChIKeyCEEMJIGHSIGOOD-UHFFFAOYSA-N
MW536.69 g/mol
LogP7.91
Rot. Bonds2

About 2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine

2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine (PubChem CID 118698476) has the molecular formula C33H20N4S2 and a molecular weight of 536.69 g/mol. Its IUPAC name is 2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine
PubChem CID118698476
Molecular FormulaC33H20N4S2
Molecular Weight536.69 g/mol
Exact Mass536.11
IUPAC Name2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc3c(c2)Sc2cc(-c4ncncn4)ccc2C32c3ccccc3Sc3ccccc32)nc1
InChIInChI=1S/C33H20N4S2/c1-3-10-28-23(7-1)33(24-8-2-4-11-29(24)38-28)25-14-12-21(27-9-5-6-16-35-27)17-30(25)39-31-18-22(13-15-26(31)33)32-36-19-34-20-37-32/h1-20H
InChIKeyCEEMJIGHSIGOOD-UHFFFAOYSA-N
XLogP7.91
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine?
The IUPAC name of 2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine (CID 118698476) is 2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine?
The canonical SMILES for 2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine is c1ccc(-c2ccc3c(c2)Sc2cc(-c4ncncn4)ccc2C32c3ccccc3Sc3ccccc32)nc1.
What is the InChIKey of 2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine?
The InChIKey is CEEMJIGHSIGOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N4S2/c1-3-10-28-23(7-1)33(24-8-2-4-11-29(24)38-28)25-14-12-21(27-9-5-6-16-35-27)17-30(25)39-31-18-22(13-15-26(31)33)32-36-19-34-20-37-32/h1-20H.
What are the key properties of 2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine?
2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine has a molecular weight of 536.69 g/mol, XLogP of 7.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-pyridin-2-yl-9,9'-spirobi[thioxanthene]-3-yl)-1,3,5-triazine is sourced from PubChem (CID 118698476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).