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

C33H22BrN5O2S — CID 3634356

IUPAC4'-(4-bromophenyl)-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESO=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C3(S2)c2ccccc2C(c2ccc(Br)cc2)=NN3c2ccccc2)cc1
InChIInChI=1S/C33H22BrN5O2S/c34-25-19-15-23(16-20-25)31-29-13-7-8-14-30(29)33(37(35-31)26-9-3-1-4-10-26)38(27-11-5-2-6-12-27)36-32(42-33)24-17-21-28(22-18-24)39(40)41/h1-22H
InChIKeyZTUUNUDRSMHZMK-UHFFFAOYSA-N
MW632.54 g/mol
LogP8.36
Rot. Bonds5

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

4'-(4-bromophenyl)-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (PubChem CID 3634356) has the molecular formula C33H22BrN5O2S and a molecular weight of 632.54 g/mol. Its IUPAC name is 4'-(4-bromophenyl)-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].

Molecular Properties

Compound Name4'-(4-bromophenyl)-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
PubChem CID3634356
Molecular FormulaC33H22BrN5O2S
Molecular Weight632.54 g/mol
Exact Mass631.07
IUPAC Name4'-(4-bromophenyl)-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESO=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C3(S2)c2ccccc2C(c2ccc(Br)cc2)=NN3c2ccccc2)cc1
InChIInChI=1S/C33H22BrN5O2S/c34-25-19-15-23(16-20-25)31-29-13-7-8-14-30(29)33(37(35-31)26-9-3-1-4-10-26)38(27-11-5-2-6-12-27)36-32(42-33)24-17-21-28(22-18-24)39(40)41/h1-22H
InChIKeyZTUUNUDRSMHZMK-UHFFFAOYSA-N
XLogP8.36
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.54
LogP ≤ 58.36
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'-(4-bromophenyl)-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The IUPAC name of 4'-(4-bromophenyl)-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (CID 3634356) is 4'-(4-bromophenyl)-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].
What is the SMILES notation for 4'-(4-bromophenyl)-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The canonical SMILES for 4'-(4-bromophenyl)-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)C3(S2)c2ccccc2C(c2ccc(Br)cc2)=NN3c2ccccc2)cc1.
What is the InChIKey of 4'-(4-bromophenyl)-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The InChIKey is ZTUUNUDRSMHZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22BrN5O2S/c34-25-19-15-23(16-20-25)31-29-13-7-8-14-30(29)33(37(35-31)26-9-3-1-4-10-26)38(27-11-5-2-6-12-27)36-32(42-33)24-17-21-28(22-18-24)39(40)41/h1-22H.
What are the key properties of 4'-(4-bromophenyl)-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
4'-(4-bromophenyl)-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] has a molecular weight of 632.54 g/mol, XLogP of 8.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-bromophenyl)-5-(4-nitrophenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is sourced from PubChem (CID 3634356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).