C52H50N8O2S — CID 139067920

IUPAC—
SMILESCC#N.CC#N.CN(C)c1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@]23SC2=NC4=C(CN(Cc5ccccc5)C/C4=C\c4ccccc4)[C@H](c4ccccc4)N2C3=O)cc1
InChIInChI=1S/C48H44N6O2S.2C2H3N/c1-51(2)37-25-23-34(24-26-37)40-31-52(3)47(39-21-13-14-22-41(39)49-44(47)55)48(40)45(56)54-43(35-19-11-6-12-20-35)38-30-53(28-33-17-9-5-10-18-33)29-36(42(38)50-46(54)57-48)27-32-15-7-4-8-16-32;2*1-2-3/h4-27,40,43H,28-31H2,1-3H3,(H,49,55);2*1H3/b36-27+;;/t40-,43-,47+,48-;;/m0../s1
InChIKeyKUVTVFIVKPBXPY-UUPMNINASA-N
MW851.09 g/mol
LogP8.97
Rot. Bonds6

About

(PubChem CID 139067920) has the molecular formula C52H50N8O2S and a molecular weight of 851.09 g/mol.

Molecular Properties

Compound Name
PubChem CID139067920
Molecular FormulaC52H50N8O2S
Molecular Weight851.09 g/mol
Exact Mass850.38
IUPAC Name—
SMILESCC#N.CC#N.CN(C)c1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@]23SC2=NC4=C(CN(Cc5ccccc5)C/C4=C\c4ccccc4)[C@H](c4ccccc4)N2C3=O)cc1
InChIInChI=1S/C48H44N6O2S.2C2H3N/c1-51(2)37-25-23-34(24-26-37)40-31-52(3)47(39-21-13-14-22-41(39)49-44(47)55)48(40)45(56)54-43(35-19-11-6-12-20-35)38-30-53(28-33-17-9-5-10-18-33)29-36(42(38)50-46(54)57-48)27-32-15-7-4-8-16-32;2*1-2-3/h4-27,40,43H,28-31H2,1-3H3,(H,49,55);2*1H3/b36-27+;;/t40-,43-,47+,48-;;/m0../s1
InChIKeyKUVTVFIVKPBXPY-UUPMNINASA-N
XLogP8.97
TPSA119.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.09
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

CID 11714742
CID 11714742
4'-(4-Methoxyphenyl)-1'-methyl-5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cyclooctapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione
CID 139071091
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 54125661
4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione
CID 139066111
(5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one
CID 101388958
CID 54754401
CID 54754401
CID 98363375
CID 98363375
1'-Methyl-4'-tolyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-(thiazolo[3,2-b][1,2,4]triazole)-2,6''(3H,5''H)-dione
CID 71483003
CID 71499890
CID 71499890
CID 5034900
CID 5034900
CID 11729274
CID 11729274
3-(2,6-dichlorophenyl)-spiro[5.3']1'-benzyl-4-piperidone-spiro[5'.3'']1-N-methyl-4-phenyl-pyrrolidine-spiro[2''.3''']oxindole-4-phenyl-isoxazoline
CID 139066265

Frequently Asked Questions

What is the IUPAC name of ?
The IUPAC name of (CID 139067920) is not available.
What is the SMILES notation for ?
The canonical SMILES for is CC#N.CC#N.CN(C)c1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@]23SC2=NC4=C(CN(Cc5ccccc5)C/C4=C\c4ccccc4)[C@H](c4ccccc4)N2C3=O)cc1.
What is the InChIKey of ?
The InChIKey is KUVTVFIVKPBXPY-UUPMNINASA-N. The full InChI is InChI=1S/C48H44N6O2S.2C2H3N/c1-51(2)37-25-23-34(24-26-37)40-31-52(3)47(39-21-13-14-22-41(39)49-44(47)55)48(40)45(56)54-43(35-19-11-6-12-20-35)38-30-53(28-33-17-9-5-10-18-33)29-36(42(38)50-46(54)57-48)27-32-15-7-4-8-16-32;2*1-2-3/h4-27,40,43H,28-31H2,1-3H3,(H,49,55);2*1H3/b36-27+;;/t40-,43-,47+,48-;;/m0../s1.
What are the key properties of ?
has a molecular weight of 851.09 g/mol, XLogP of 8.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for is sourced from PubChem (CID 139067920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).