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

C29H23N5O2S — CID 3745996

IUPAC4'-ethyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESCCC1=NN(c2ccccc2)C2(SC(c3ccc([N+](=O)[O-])cc3)=NN2c2ccccc2)c2ccccc21
InChIInChI=1S/C29H23N5O2S/c1-2-27-25-15-9-10-16-26(25)29(32(30-27)22-11-5-3-6-12-22)33(23-13-7-4-8-14-23)31-28(37-29)21-17-19-24(20-18-21)34(35)36/h3-20H,2H2,1H3
InChIKeyGCRNUHJCCFMUFE-UHFFFAOYSA-N
MW505.60 g/mol
LogP6.95
Rot. Bonds5

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

4'-ethyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (PubChem CID 3745996) has the molecular formula C29H23N5O2S and a molecular weight of 505.60 g/mol. Its IUPAC name is 4'-ethyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].

Molecular Properties

Compound Name4'-ethyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
PubChem CID3745996
Molecular FormulaC29H23N5O2S
Molecular Weight505.60 g/mol
Exact Mass505.16
IUPAC Name4'-ethyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESCCC1=NN(c2ccccc2)C2(SC(c3ccc([N+](=O)[O-])cc3)=NN2c2ccccc2)c2ccccc21
InChIInChI=1S/C29H23N5O2S/c1-2-27-25-15-9-10-16-26(25)29(32(30-27)22-11-5-3-6-12-22)33(23-13-7-4-8-14-23)31-28(37-29)21-17-19-24(20-18-21)34(35)36/h3-20H,2H2,1H3
InChIKeyGCRNUHJCCFMUFE-UHFFFAOYSA-N
XLogP6.95
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 56.95
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'-ethyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The IUPAC name of 4'-ethyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (CID 3745996) is 4'-ethyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].
What is the SMILES notation for 4'-ethyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The canonical SMILES for 4'-ethyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is CCC1=NN(c2ccccc2)C2(SC(c3ccc([N+](=O)[O-])cc3)=NN2c2ccccc2)c2ccccc21.
What is the InChIKey of 4'-ethyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The InChIKey is GCRNUHJCCFMUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O2S/c1-2-27-25-15-9-10-16-26(25)29(32(30-27)22-11-5-3-6-12-22)33(23-13-7-4-8-14-23)31-28(37-29)21-17-19-24(20-18-21)34(35)36/h3-20H,2H2,1H3.
What are the key properties of 4'-ethyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
4'-ethyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] has a molecular weight of 505.60 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-ethyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is sourced from PubChem (CID 3745996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).