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

C35H28N4S — CID 3805207

IUPAC4'-(2,5-dimethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESCc1ccc(C)c(C2=NN(c3ccccc3)C3(SC(c4ccccc4)=NN3c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C35H28N4S/c1-25-22-23-26(2)31(24-25)33-30-20-12-13-21-32(30)35(38(36-33)28-16-8-4-9-17-28)39(29-18-10-5-11-19-29)37-34(40-35)27-14-6-3-7-15-27/h3-24H,1-2H3
InChIKeyOXJCCTCEPOMQFT-UHFFFAOYSA-N
MW536.70 g/mol
LogP8.30
Rot. Bonds4

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

4'-(2,5-dimethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (PubChem CID 3805207) has the molecular formula C35H28N4S and a molecular weight of 536.70 g/mol. Its IUPAC name is 4'-(2,5-dimethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].

Molecular Properties

Compound Name4'-(2,5-dimethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
PubChem CID3805207
Molecular FormulaC35H28N4S
Molecular Weight536.70 g/mol
Exact Mass536.20
IUPAC Name4'-(2,5-dimethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESCc1ccc(C)c(C2=NN(c3ccccc3)C3(SC(c4ccccc4)=NN3c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C35H28N4S/c1-25-22-23-26(2)31(24-25)33-30-20-12-13-21-32(30)35(38(36-33)28-16-8-4-9-17-28)39(29-18-10-5-11-19-29)37-34(40-35)27-14-6-3-7-15-27/h3-24H,1-2H3
InChIKeyOXJCCTCEPOMQFT-UHFFFAOYSA-N
XLogP8.30
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4'-(2,5-dimethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The IUPAC name of 4'-(2,5-dimethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (CID 3805207) is 4'-(2,5-dimethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].
What is the SMILES notation for 4'-(2,5-dimethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The canonical SMILES for 4'-(2,5-dimethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is Cc1ccc(C)c(C2=NN(c3ccccc3)C3(SC(c4ccccc4)=NN3c3ccccc3)c3ccccc32)c1.
What is the InChIKey of 4'-(2,5-dimethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The InChIKey is OXJCCTCEPOMQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4S/c1-25-22-23-26(2)31(24-25)33-30-20-12-13-21-32(30)35(38(36-33)28-16-8-4-9-17-28)39(29-18-10-5-11-19-29)37-34(40-35)27-14-6-3-7-15-27/h3-24H,1-2H3.
What are the key properties of 4'-(2,5-dimethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
4'-(2,5-dimethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] has a molecular weight of 536.70 g/mol, XLogP of 8.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(2,5-dimethylphenyl)-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is sourced from PubChem (CID 3805207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).