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

C34H32N4OS — CID 3608554

IUPAC1-[4'-(4-tert-butylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1C(c1ccc(C(C)(C)C)cc1)=NN2c1ccccc1
InChIInChI=1S/C34H32N4OS/c1-23-15-21-28(22-16-23)38-34(40-32(36-38)24(2)39)30-14-10-9-13-29(30)31(35-37(34)27-11-7-6-8-12-27)25-17-19-26(20-18-25)33(3,4)5/h6-22H,1-5H3
InChIKeyGIHHWTVJGLZZKW-UHFFFAOYSA-N
MW544.72 g/mol
LogP7.83
Rot. Bonds4

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

1-[4'-(4-tert-butylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3608554) has the molecular formula C34H32N4OS and a molecular weight of 544.72 g/mol. Its IUPAC name is 1-[4'-(4-tert-butylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4'-(4-tert-butylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3608554
Molecular FormulaC34H32N4OS
Molecular Weight544.72 g/mol
Exact Mass544.23
IUPAC Name1-[4'-(4-tert-butylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1C(c1ccc(C(C)(C)C)cc1)=NN2c1ccccc1
InChIInChI=1S/C34H32N4OS/c1-23-15-21-28(22-16-23)38-34(40-32(36-38)24(2)39)30-14-10-9-13-29(30)31(35-37(34)27-11-7-6-8-12-27)25-17-19-26(20-18-25)33(3,4)5/h6-22H,1-5H3
InChIKeyGIHHWTVJGLZZKW-UHFFFAOYSA-N
XLogP7.83
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 57.83
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)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4'-(4-tert-butylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3608554) is 1-[4'-(4-tert-butylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4'-(4-tert-butylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4'-(4-tert-butylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccc(C)cc2)C2(S1)c1ccccc1C(c1ccc(C(C)(C)C)cc1)=NN2c1ccccc1.
What is the InChIKey of 1-[4'-(4-tert-butylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is GIHHWTVJGLZZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4OS/c1-23-15-21-28(22-16-23)38-34(40-32(36-38)24(2)39)30-14-10-9-13-29(30)31(35-37(34)27-11-7-6-8-12-27)25-17-19-26(20-18-25)33(3,4)5/h6-22H,1-5H3.
What are the key properties of 1-[4'-(4-tert-butylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4'-(4-tert-butylphenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 544.72 g/mol, XLogP of 7.83, 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)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3608554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).