(7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione

C47H32Cl4N4O2S — CID 11622037

IUPAC(7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione
SMILESO=C1N(c2ccccc2)C(=S)N(c2ccccc2)C(=O)C12C(c1ccc(Cl)cc1)/C(=C/c1ccc(Cl)cc1)C1=NNC(c3ccc(Cl)cc3)C1C2c1ccc(Cl)cc1
InChIInChI=1S/C47H32Cl4N4O2S/c48-32-19-11-28(12-20-32)27-38-40(29-13-21-33(49)22-14-29)47(44(56)54(36-7-3-1-4-8-36)46(58)55(45(47)57)37-9-5-2-6-10-37)41(30-15-23-34(50)24-16-30)39-42(52-53-43(38)39)31-17-25-35(51)26-18-31/h1-27,39-42,52H/b38-27-
InChIKeyZCCOWJGDZMMAJB-SPKJYZRXSA-N
MW858.68 g/mol
LogP11.93
Rot. Bonds6

About (7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione

(7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione (PubChem CID 11622037) has the molecular formula C47H32Cl4N4O2S and a molecular weight of 858.68 g/mol. Its IUPAC name is (7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione.

Molecular Properties

Compound Name(7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione
PubChem CID11622037
Molecular FormulaC47H32Cl4N4O2S
Molecular Weight858.68 g/mol
Exact Mass856.10
IUPAC Name(7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione
SMILESO=C1N(c2ccccc2)C(=S)N(c2ccccc2)C(=O)C12C(c1ccc(Cl)cc1)/C(=C/c1ccc(Cl)cc1)C1=NNC(c3ccc(Cl)cc3)C1C2c1ccc(Cl)cc1
InChIInChI=1S/C47H32Cl4N4O2S/c48-32-19-11-28(12-20-32)27-38-40(29-13-21-33(49)22-14-29)47(44(56)54(36-7-3-1-4-8-36)46(58)55(45(47)57)37-9-5-2-6-10-37)41(30-15-23-34(50)24-16-30)39-42(52-53-43(38)39)31-17-25-35(51)26-18-31/h1-27,39-42,52H/b38-27-
InChIKeyZCCOWJGDZMMAJB-SPKJYZRXSA-N
XLogP11.93
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.68
LogP ≤ 511.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione with MolForge

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Related Compounds

(8'Z)-4'-(4-methoxyphenyl)-8'-[(4-methoxyphenyl)methylidene]-1,3,5',7'-tetraphenyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-5,7-dihydro-3H-quinazoline]-2',4,6-trione
CID 11549589
5-[(4-chlorophenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 898928
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
(5E)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1487296
1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91453424
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2187345
(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-phenylimidazol-4-one
CID 6014630
methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765458
(5Z)-5-[(4-chlorophenyl)methylidene]-2-sulfanylidene-3-[(triphenyl-λ5-phosphanylidene)amino]imidazolidin-4-one
CID 11420921
(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2-phenyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
CID 15567466
5-[(4-chlorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 3746545
1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15597362

Frequently Asked Questions

What is the IUPAC name of (7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione?
The IUPAC name of (7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione (CID 11622037) is (7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione.
What is the SMILES notation for (7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione?
The canonical SMILES for (7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione is O=C1N(c2ccccc2)C(=S)N(c2ccccc2)C(=O)C12C(c1ccc(Cl)cc1)/C(=C/c1ccc(Cl)cc1)C1=NNC(c3ccc(Cl)cc3)C1C2c1ccc(Cl)cc1.
What is the InChIKey of (7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione?
The InChIKey is ZCCOWJGDZMMAJB-SPKJYZRXSA-N. The full InChI is InChI=1S/C47H32Cl4N4O2S/c48-32-19-11-28(12-20-32)27-38-40(29-13-21-33(49)22-14-29)47(44(56)54(36-7-3-1-4-8-36)46(58)55(45(47)57)37-9-5-2-6-10-37)41(30-15-23-34(50)24-16-30)39-42(52-53-43(38)39)31-17-25-35(51)26-18-31/h1-27,39-42,52H/b38-27-.
What are the key properties of (7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione?
(7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione has a molecular weight of 858.68 g/mol, XLogP of 11.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7'Z)-3',4',6'-tris(4-chlorophenyl)-7'-[(4-chlorophenyl)methylidene]-1,3-diphenyl-2-sulfanylidenespiro[1,3-diazinane-5,5'-3,3a,4,6-tetrahydro-2H-indazole]-4,6-dione is sourced from PubChem (CID 11622037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).