CID 159386168

C47H64B4N2O13S — CID 159386168

IUPAC—
SMILESC.C#CC#CC#C.CCCCC(CC)CO.COc1ccc(/C=C(\C#N)C(=O)O)cc1OC.O=S(=O)(O)O.[B]B([B])[B].[C-]#[N+]/C(=C\c1ccc(OC)c(OC)c1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C20H27NO4.C12H11NO4.C8H18O.C6H2.CH4.B4.H2O4S/c1-6-8-9-15(7-2)14-25-20(22)17(21-3)12-16-10-11-18(23-4)19(13-16)24-5;1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15;1-3-5-6-8(4-2)7-9;1-3-5-6-4-2;;1-4(2)3;1-5(2,3)4/h10-13,15H,6-9,14H2,1-2,4-5H3;3-6H,1-2H3,(H,14,15);8-9H,3-7H2,1-2H3;1-2H;1H4;;(H2,1,2,3,4)/b17-12-;9-5+;;;;;
InChIKeyZABCUFBSAKJLEO-ZOKJOTCISA-N
MW940.35 g/mol
LogP7.33
Rot. Bonds19

About CID 159386168

CID 159386168 (PubChem CID 159386168) has the molecular formula C47H64B4N2O13S and a molecular weight of 940.35 g/mol.

Molecular Properties

Compound NameCID 159386168
PubChem CID159386168
Molecular FormulaC47H64B4N2O13S
Molecular Weight940.35 g/mol
Exact Mass940.45
IUPAC Name—
SMILESC.C#CC#CC#C.CCCCC(CC)CO.COc1ccc(/C=C(\C#N)C(=O)O)cc1OC.O=S(=O)(O)O.[B]B([B])[B].[C-]#[N+]/C(=C\c1ccc(OC)c(OC)c1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C20H27NO4.C12H11NO4.C8H18O.C6H2.CH4.B4.H2O4S/c1-6-8-9-15(7-2)14-25-20(22)17(21-3)12-16-10-11-18(23-4)19(13-16)24-5;1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15;1-3-5-6-8(4-2)7-9;1-3-5-6-4-2;;1-4(2)3;1-5(2,3)4/h10-13,15H,6-9,14H2,1-2,4-5H3;3-6H,1-2H3,(H,14,15);8-9H,3-7H2,1-2H3;1-2H;1H4;;(H2,1,2,3,4)/b17-12-;9-5+;;;;;
InChIKeyZABCUFBSAKJLEO-ZOKJOTCISA-N
XLogP7.33
TPSA223.50 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.35
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate
CID 58931973
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 154026730
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
2-cyano-3-[4-(2-ethylhexyl)phenyl]prop-2-enoic acid
CID 173098836
2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
CID 54208122
[2-[3-[1-[(E)-3-(3,4-dimethoxyphenyl)-2-isocyanoprop-2-enoyl]oxy-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] (Z)-2-cyano-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoate
CID 153243882
bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10163591
2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 90162953

Frequently Asked Questions

What is the IUPAC name of CID 159386168?
The IUPAC name of CID 159386168 (CID 159386168) is not available.
What is the SMILES notation for CID 159386168?
The canonical SMILES for CID 159386168 is C.C#CC#CC#C.CCCCC(CC)CO.COc1ccc(/C=C(\C#N)C(=O)O)cc1OC.O=S(=O)(O)O.[B]B([B])[B].[C-]#[N+]/C(=C\c1ccc(OC)c(OC)c1)C(=O)OCC(CC)CCCC.
What is the InChIKey of CID 159386168?
The InChIKey is ZABCUFBSAKJLEO-ZOKJOTCISA-N. The full InChI is InChI=1S/C20H27NO4.C12H11NO4.C8H18O.C6H2.CH4.B4.H2O4S/c1-6-8-9-15(7-2)14-25-20(22)17(21-3)12-16-10-11-18(23-4)19(13-16)24-5;1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15;1-3-5-6-8(4-2)7-9;1-3-5-6-4-2;;1-4(2)3;1-5(2,3)4/h10-13,15H,6-9,14H2,1-2,4-5H3;3-6H,1-2H3,(H,14,15);8-9H,3-7H2,1-2H3;1-2H;1H4;;(H2,1,2,3,4)/b17-12-;9-5+;;;;;.
What are the key properties of CID 159386168?
CID 159386168 has a molecular weight of 940.35 g/mol, XLogP of 7.33, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159386168 is sourced from PubChem (CID 159386168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).