2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine

C30H25Cl6N3OS — CID 159823184

IUPAC2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCC(C)c1cc(C(C)C)c2sc3ccccc3c(=O)c2c1.ClC(Cl)(Cl)c1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C19H20OS.C11H5Cl6N3/c1-11(2)13-9-15(12(3)4)19-16(10-13)18(20)14-7-5-6-8-17(14)21-19;12-10(13,14)8-18-7(6-4-2-1-3-5-6)19-9(20-8)11(15,16)17/h5-12H,1-4H3;1-5H
InChIKeyNMMRFTWJDBSFGE-UHFFFAOYSA-N
MW688.34 g/mol
LogP10.85
Rot. Bonds3

About 2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine

2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine (PubChem CID 159823184) has the molecular formula C30H25Cl6N3OS and a molecular weight of 688.34 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine
PubChem CID159823184
Molecular FormulaC30H25Cl6N3OS
Molecular Weight688.34 g/mol
Exact Mass684.98
IUPAC Name2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine
SMILESCC(C)c1cc(C(C)C)c2sc3ccccc3c(=O)c2c1.ClC(Cl)(Cl)c1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C19H20OS.C11H5Cl6N3/c1-11(2)13-9-15(12(3)4)19-16(10-13)18(20)14-7-5-6-8-17(14)21-19;12-10(13,14)8-18-7(6-4-2-1-3-5-6)19-9(20-8)11(15,16)17/h5-12H,1-4H3;1-5H
InChIKeyNMMRFTWJDBSFGE-UHFFFAOYSA-N
XLogP10.85
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.34
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-7-(trifluoromethyl)thioxanthen-9-one;2,4-di(propan-2-yl)thioxanthen-9-one
CID 70872237
2,4-di(propan-2-yl)thioxanthen-9-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174948015
2,4-bis(1-bromoethyl)thioxanthen-9-one
CID 118103146
2-dibenzothiophen-2-yl-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 22614157
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316
2-dibenzothiophen-3-yl-4-phenyl-6-propan-2-yl-1,3,5-triazine
CID 158748494
diphenylmethanone;2-propan-2-ylthioxanthen-9-one
CID 158949201
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one
CID 174821538
4-(dichloromethyl)thioxanthen-9-one
CID 68549229
2-(6-chlorodibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 139440424
CID 88547947
CID 88547947

Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine (CID 159823184) is 2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine is CC(C)c1cc(C(C)C)c2sc3ccccc3c(=O)c2c1.ClC(Cl)(Cl)c1nc(-c2ccccc2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine?
The InChIKey is NMMRFTWJDBSFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20OS.C11H5Cl6N3/c1-11(2)13-9-15(12(3)4)19-16(10-13)18(20)14-7-5-6-8-17(14)21-19;12-10(13,14)8-18-7(6-4-2-1-3-5-6)19-9(20-8)11(15,16)17/h5-12H,1-4H3;1-5H.
What are the key properties of 2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine?
2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine has a molecular weight of 688.34 g/mol, XLogP of 10.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)thioxanthen-9-one;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 159823184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).