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

C35H27N5O2S — CID 3898665

IUPAC4'-(2,5-dimethylphenyl)-3-(4-nitrophenyl)-2',5-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESCc1ccc(C)c(C2=NN(c3ccccc3)C3(SC(c4ccccc4)=NN3c3ccc([N+](=O)[O-])cc3)c3ccccc32)c1
InChIInChI=1S/C35H27N5O2S/c1-24-17-18-25(2)31(23-24)33-30-15-9-10-16-32(30)35(38(36-33)27-13-7-4-8-14-27)39(28-19-21-29(22-20-28)40(41)42)37-34(43-35)26-11-5-3-6-12-26/h3-23H,1-2H3
InChIKeyXYVIVOCDTMZBEJ-UHFFFAOYSA-N
MW581.70 g/mol
LogP8.21
Rot. Bonds5

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

4'-(2,5-dimethylphenyl)-3-(4-nitrophenyl)-2',5-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (PubChem CID 3898665) has the molecular formula C35H27N5O2S and a molecular weight of 581.70 g/mol. Its IUPAC name is 4'-(2,5-dimethylphenyl)-3-(4-nitrophenyl)-2',5-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].

Molecular Properties

Compound Name4'-(2,5-dimethylphenyl)-3-(4-nitrophenyl)-2',5-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
PubChem CID3898665
Molecular FormulaC35H27N5O2S
Molecular Weight581.70 g/mol
Exact Mass581.19
IUPAC Name4'-(2,5-dimethylphenyl)-3-(4-nitrophenyl)-2',5-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESCc1ccc(C)c(C2=NN(c3ccccc3)C3(SC(c4ccccc4)=NN3c3ccc([N+](=O)[O-])cc3)c3ccccc32)c1
InChIInChI=1S/C35H27N5O2S/c1-24-17-18-25(2)31(23-24)33-30-15-9-10-16-32(30)35(38(36-33)27-13-7-4-8-14-27)39(28-19-21-29(22-20-28)40(41)42)37-34(43-35)26-11-5-3-6-12-26/h3-23H,1-2H3
InChIKeyXYVIVOCDTMZBEJ-UHFFFAOYSA-N
XLogP8.21
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4'-(2,5-dimethylphenyl)-3-(4-nitrophenyl)-2',5-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The IUPAC name of 4'-(2,5-dimethylphenyl)-3-(4-nitrophenyl)-2',5-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (CID 3898665) is 4'-(2,5-dimethylphenyl)-3-(4-nitrophenyl)-2',5-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].
What is the SMILES notation for 4'-(2,5-dimethylphenyl)-3-(4-nitrophenyl)-2',5-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The canonical SMILES for 4'-(2,5-dimethylphenyl)-3-(4-nitrophenyl)-2',5-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is Cc1ccc(C)c(C2=NN(c3ccccc3)C3(SC(c4ccccc4)=NN3c3ccc([N+](=O)[O-])cc3)c3ccccc32)c1.
What is the InChIKey of 4'-(2,5-dimethylphenyl)-3-(4-nitrophenyl)-2',5-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The InChIKey is XYVIVOCDTMZBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N5O2S/c1-24-17-18-25(2)31(23-24)33-30-15-9-10-16-32(30)35(38(36-33)27-13-7-4-8-14-27)39(28-19-21-29(22-20-28)40(41)42)37-34(43-35)26-11-5-3-6-12-26/h3-23H,1-2H3.
What are the key properties of 4'-(2,5-dimethylphenyl)-3-(4-nitrophenyl)-2',5-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
4'-(2,5-dimethylphenyl)-3-(4-nitrophenyl)-2',5-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] has a molecular weight of 581.70 g/mol, XLogP of 8.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(2,5-dimethylphenyl)-3-(4-nitrophenyl)-2',5-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is sourced from PubChem (CID 3898665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).