1-[4'-(4-tert-butylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone

C33H30N4OS — CID 4538617

IUPAC1-[4'-(4-tert-butylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C2(S1)c1ccccc1C(c1ccc(C(C)(C)C)cc1)=NN2c1ccccc1
InChIInChI=1S/C33H30N4OS/c1-23(38)31-35-37(27-15-9-6-10-16-27)33(39-31)29-18-12-11-17-28(29)30(34-36(33)26-13-7-5-8-14-26)24-19-21-25(22-20-24)32(2,3)4/h5-22H,1-4H3
InChIKeyNDQBZCIOPASFHQ-UHFFFAOYSA-N
MW530.70 g/mol
LogP7.52
Rot. Bonds4

About 1-[4'-(4-tert-butylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone

1-[4'-(4-tert-butylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 4538617) has the molecular formula C33H30N4OS and a molecular weight of 530.70 g/mol. Its IUPAC name is 1-[4'-(4-tert-butylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4'-(4-tert-butylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID4538617
Molecular FormulaC33H30N4OS
Molecular Weight530.70 g/mol
Exact Mass530.21
IUPAC Name1-[4'-(4-tert-butylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C2(S1)c1ccccc1C(c1ccc(C(C)(C)C)cc1)=NN2c1ccccc1
InChIInChI=1S/C33H30N4OS/c1-23(38)31-35-37(27-15-9-6-10-16-27)33(39-31)29-18-12-11-17-28(29)30(34-36(33)26-13-7-5-8-14-26)24-19-21-25(22-20-24)32(2,3)4/h5-22H,1-4H3
InChIKeyNDQBZCIOPASFHQ-UHFFFAOYSA-N
XLogP7.52
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4'-(4-tert-butylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4'-(4-tert-butylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 4538617) is 1-[4'-(4-tert-butylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4'-(4-tert-butylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4'-(4-tert-butylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccccc2)C2(S1)c1ccccc1C(c1ccc(C(C)(C)C)cc1)=NN2c1ccccc1.
What is the InChIKey of 1-[4'-(4-tert-butylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is NDQBZCIOPASFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4OS/c1-23(38)31-35-37(27-15-9-6-10-16-27)33(39-31)29-18-12-11-17-28(29)30(34-36(33)26-13-7-5-8-14-26)24-19-21-25(22-20-24)32(2,3)4/h5-22H,1-4H3.
What are the key properties of 1-[4'-(4-tert-butylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4'-(4-tert-butylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 530.70 g/mol, XLogP of 7.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-(4-tert-butylphenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 4538617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).