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

C28H21N5O2S — CID 3951658

IUPAC4'-methyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESCC1=NN(c2ccccc2)C2(SC(c3ccc([N+](=O)[O-])cc3)=NN2c2ccccc2)c2ccccc21
InChIInChI=1S/C28H21N5O2S/c1-20-25-14-8-9-15-26(25)28(31(29-20)22-10-4-2-5-11-22)32(23-12-6-3-7-13-23)30-27(36-28)21-16-18-24(19-17-21)33(34)35/h2-19H,1H3
InChIKeyXLSSRPLBQGTYMQ-UHFFFAOYSA-N
MW491.58 g/mol
LogP6.56
Rot. Bonds4

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

4'-methyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (PubChem CID 3951658) has the molecular formula C28H21N5O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is 4'-methyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].

Molecular Properties

Compound Name4'-methyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
PubChem CID3951658
Molecular FormulaC28H21N5O2S
Molecular Weight491.58 g/mol
Exact Mass491.14
IUPAC Name4'-methyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESCC1=NN(c2ccccc2)C2(SC(c3ccc([N+](=O)[O-])cc3)=NN2c2ccccc2)c2ccccc21
InChIInChI=1S/C28H21N5O2S/c1-20-25-14-8-9-15-26(25)28(31(29-20)22-10-4-2-5-11-22)32(23-12-6-3-7-13-23)30-27(36-28)21-16-18-24(19-17-21)33(34)35/h2-19H,1H3
InChIKeyXLSSRPLBQGTYMQ-UHFFFAOYSA-N
XLogP6.56
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 56.56
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'-methyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The IUPAC name of 4'-methyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (CID 3951658) is 4'-methyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].
What is the SMILES notation for 4'-methyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The canonical SMILES for 4'-methyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is CC1=NN(c2ccccc2)C2(SC(c3ccc([N+](=O)[O-])cc3)=NN2c2ccccc2)c2ccccc21.
What is the InChIKey of 4'-methyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The InChIKey is XLSSRPLBQGTYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O2S/c1-20-25-14-8-9-15-26(25)28(31(29-20)22-10-4-2-5-11-22)32(23-12-6-3-7-13-23)30-27(36-28)21-16-18-24(19-17-21)33(34)35/h2-19H,1H3.
What are the key properties of 4'-methyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
4'-methyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] has a molecular weight of 491.58 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-methyl-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is sourced from PubChem (CID 3951658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).