(2S)-3-(2,4-dinitrophenyl)-4'-naphthalen-1-yl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]

C32H19F3N6O4S — CID 124602674

IUPAC(2S)-3-(2,4-dinitrophenyl)-4'-naphthalen-1-yl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESO=[N+]([O-])c1ccc(N2N=C(C(F)(F)F)S[C@]23c2ccccc2C(c2cccc4ccccc24)=NN3c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C32H19F3N6O4S/c33-31(34,35)30-37-39(27-18-17-22(40(42)43)19-28(27)41(44)45)32(46-30)26-16-7-6-14-25(26)29(36-38(32)21-11-2-1-3-12-21)24-15-8-10-20-9-4-5-13-23(20)24/h1-19H/t32-/m0/s1
InChIKeyYPCSXULFMICNDR-YTTGMZPUSA-N
MW640.60 g/mol
LogP8.17
Rot. Bonds5

About (2S)-3-(2,4-dinitrophenyl)-4'-naphthalen-1-yl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]

(2S)-3-(2,4-dinitrophenyl)-4'-naphthalen-1-yl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine] (PubChem CID 124602674) has the molecular formula C32H19F3N6O4S and a molecular weight of 640.60 g/mol. Its IUPAC name is (2S)-3-(2,4-dinitrophenyl)-4'-naphthalen-1-yl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine].

Molecular Properties

Compound Name(2S)-3-(2,4-dinitrophenyl)-4'-naphthalen-1-yl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]
PubChem CID124602674
Molecular FormulaC32H19F3N6O4S
Molecular Weight640.60 g/mol
Exact Mass640.11
IUPAC Name(2S)-3-(2,4-dinitrophenyl)-4'-naphthalen-1-yl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESO=[N+]([O-])c1ccc(N2N=C(C(F)(F)F)S[C@]23c2ccccc2C(c2cccc4ccccc24)=NN3c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C32H19F3N6O4S/c33-31(34,35)30-37-39(27-18-17-22(40(42)43)19-28(27)41(44)45)32(46-30)26-16-7-6-14-25(26)29(36-38(32)21-11-2-1-3-12-21)24-15-8-10-20-9-4-5-13-23(20)24/h1-19H/t32-/m0/s1
InChIKeyYPCSXULFMICNDR-YTTGMZPUSA-N
XLogP8.17
TPSA117.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.60
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (2S)-3-(2,4-dinitrophenyl)-4'-naphthalen-1-yl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The IUPAC name of (2S)-3-(2,4-dinitrophenyl)-4'-naphthalen-1-yl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine] (CID 124602674) is (2S)-3-(2,4-dinitrophenyl)-4'-naphthalen-1-yl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine].
What is the SMILES notation for (2S)-3-(2,4-dinitrophenyl)-4'-naphthalen-1-yl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The canonical SMILES for (2S)-3-(2,4-dinitrophenyl)-4'-naphthalen-1-yl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine] is O=[N+]([O-])c1ccc(N2N=C(C(F)(F)F)S[C@]23c2ccccc2C(c2cccc4ccccc24)=NN3c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-3-(2,4-dinitrophenyl)-4'-naphthalen-1-yl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The InChIKey is YPCSXULFMICNDR-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H19F3N6O4S/c33-31(34,35)30-37-39(27-18-17-22(40(42)43)19-28(27)41(44)45)32(46-30)26-16-7-6-14-25(26)29(36-38(32)21-11-2-1-3-12-21)24-15-8-10-20-9-4-5-13-23(20)24/h1-19H/t32-/m0/s1.
What are the key properties of (2S)-3-(2,4-dinitrophenyl)-4'-naphthalen-1-yl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]?
(2S)-3-(2,4-dinitrophenyl)-4'-naphthalen-1-yl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine] has a molecular weight of 640.60 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4-dinitrophenyl)-4'-naphthalen-1-yl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine] is sourced from PubChem (CID 124602674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).