4'-methyl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]

C28H22N4S — CID 3332583

IUPAC4'-methyl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESCC1=NN(c2ccccc2)C2(SC(c3ccccc3)=NN2c2ccccc2)c2ccccc21
InChIInChI=1S/C28H22N4S/c1-21-25-19-11-12-20-26(25)28(31(29-21)23-15-7-3-8-16-23)32(24-17-9-4-10-18-24)30-27(33-28)22-13-5-2-6-14-22/h2-20H,1H3
InChIKeyTZJXWXYYKGLHLR-UHFFFAOYSA-N
MW446.58 g/mol
LogP6.66
Rot. Bonds3

About 4'-methyl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]

4'-methyl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (PubChem CID 3332583) has the molecular formula C28H22N4S and a molecular weight of 446.58 g/mol. Its IUPAC name is 4'-methyl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].

Molecular Properties

Compound Name4'-methyl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
PubChem CID3332583
Molecular FormulaC28H22N4S
Molecular Weight446.58 g/mol
Exact Mass446.16
IUPAC Name4'-methyl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESCC1=NN(c2ccccc2)C2(SC(c3ccccc3)=NN2c2ccccc2)c2ccccc21
InChIInChI=1S/C28H22N4S/c1-21-25-19-11-12-20-26(25)28(31(29-21)23-15-7-3-8-16-23)32(24-17-9-4-10-18-24)30-27(33-28)22-13-5-2-6-14-22/h2-20H,1H3
InChIKeyTZJXWXYYKGLHLR-UHFFFAOYSA-N
XLogP6.66
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4'-methyl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The IUPAC name of 4'-methyl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (CID 3332583) is 4'-methyl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].
What is the SMILES notation for 4'-methyl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The canonical SMILES for 4'-methyl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is CC1=NN(c2ccccc2)C2(SC(c3ccccc3)=NN2c2ccccc2)c2ccccc21.
What is the InChIKey of 4'-methyl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The InChIKey is TZJXWXYYKGLHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4S/c1-21-25-19-11-12-20-26(25)28(31(29-21)23-15-7-3-8-16-23)32(24-17-9-4-10-18-24)30-27(33-28)22-13-5-2-6-14-22/h2-20H,1H3.
What are the key properties of 4'-methyl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
4'-methyl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] has a molecular weight of 446.58 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-methyl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is sourced from PubChem (CID 3332583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).