4'-(4-ethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]

C35H28N4S — CID 3784109

IUPAC4'-(4-ethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESCCc1ccc(C2=NN(c3ccccc3)C3(SC(c4ccccc4)=NN3c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C35H28N4S/c1-2-26-22-24-27(25-23-26)33-31-20-12-13-21-32(31)35(38(36-33)29-16-8-4-9-17-29)39(30-18-10-5-11-19-30)37-34(40-35)28-14-6-3-7-15-28/h3-25H,2H2,1H3
InChIKeyBSYXPCCQICWSLQ-UHFFFAOYSA-N
MW536.70 g/mol
LogP8.25
Rot. Bonds5

About 4'-(4-ethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]

4'-(4-ethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (PubChem CID 3784109) has the molecular formula C35H28N4S and a molecular weight of 536.70 g/mol. Its IUPAC name is 4'-(4-ethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].

Molecular Properties

Compound Name4'-(4-ethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
PubChem CID3784109
Molecular FormulaC35H28N4S
Molecular Weight536.70 g/mol
Exact Mass536.20
IUPAC Name4'-(4-ethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESCCc1ccc(C2=NN(c3ccccc3)C3(SC(c4ccccc4)=NN3c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C35H28N4S/c1-2-26-22-24-27(25-23-26)33-31-20-12-13-21-32(31)35(38(36-33)29-16-8-4-9-17-29)39(30-18-10-5-11-19-30)37-34(40-35)28-14-6-3-7-15-28/h3-25H,2H2,1H3
InChIKeyBSYXPCCQICWSLQ-UHFFFAOYSA-N
XLogP8.25
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4'-(4-ethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The IUPAC name of 4'-(4-ethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (CID 3784109) is 4'-(4-ethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].
What is the SMILES notation for 4'-(4-ethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The canonical SMILES for 4'-(4-ethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is CCc1ccc(C2=NN(c3ccccc3)C3(SC(c4ccccc4)=NN3c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 4'-(4-ethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The InChIKey is BSYXPCCQICWSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4S/c1-2-26-22-24-27(25-23-26)33-31-20-12-13-21-32(31)35(38(36-33)29-16-8-4-9-17-29)39(30-18-10-5-11-19-30)37-34(40-35)28-14-6-3-7-15-28/h3-25H,2H2,1H3.
What are the key properties of 4'-(4-ethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
4'-(4-ethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] has a molecular weight of 536.70 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-ethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is sourced from PubChem (CID 3784109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).