2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile

C61H60F3N5O2S2Si — CID 176800577

IUPAC2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile
SMILESCCCCCCCCn1c2cc(/C=C/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccc(C(F)(F)F)cc3)sc2c2sc(-c3ccc(N(C)CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)cc21
InChIInChI=1S/C61H60F3N5O2S2Si/c1-7-8-9-10-11-20-35-69-53-38-48(21-18-19-26-52-51(42-67)56(44(40-65)41-66)71-60(52,5)45-29-31-46(32-30-45)61(62,63)64)72-57(53)58-54(69)39-55(73-58)43-27-33-47(34-28-43)68(6)36-37-70-74(59(2,3)4,49-22-14-12-15-23-49)50-24-16-13-17-25-50/h12-19,21-34,38-39H,7-11,20,35-37H2,1-6H3/b21-18+,26-19+
InChIKeyXDYCEEBEUJRRDH-YHBSDWMLSA-N
MW1044.40 g/mol
LogP15.61
Rot. Bonds19

About 2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile

2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile (PubChem CID 176800577) has the molecular formula C61H60F3N5O2S2Si and a molecular weight of 1044.40 g/mol. Its IUPAC name is 2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile
PubChem CID176800577
Molecular FormulaC61H60F3N5O2S2Si
Molecular Weight1044.40 g/mol
Exact Mass1043.39
IUPAC Name2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile
SMILESCCCCCCCCn1c2cc(/C=C/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccc(C(F)(F)F)cc3)sc2c2sc(-c3ccc(N(C)CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)cc21
InChIInChI=1S/C61H60F3N5O2S2Si/c1-7-8-9-10-11-20-35-69-53-38-48(21-18-19-26-52-51(42-67)56(44(40-65)41-66)71-60(52,5)45-29-31-46(32-30-45)61(62,63)64)72-57(53)58-54(69)39-55(73-58)43-27-33-47(34-28-43)68(6)36-37-70-74(59(2,3)4,49-22-14-12-15-23-49)50-24-16-13-17-25-50/h12-19,21-34,38-39H,7-11,20,35-37H2,1-6H3/b21-18+,26-19+
InChIKeyXDYCEEBEUJRRDH-YHBSDWMLSA-N
XLogP15.61
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.40
LogP ≤ 515.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[3-cyano-4-[(E)-2-[11-[4-(dipropylamino)-2-methylphenyl]-7,14-bis(4-methylphenyl)-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 169876601
2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 171455005
2-[3-cyano-4-[(E)-2-[11-[4-(dimethylamino)phenyl]-7,14-diphenyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 171455013
2-[4-[(E)-2-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 171455051
2-[3-cyano-4-[(E)-2-[10-[4-[2-hydroxyethyl(methyl)amino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 171455082
2-[4-[(E)-2-[10-[4-[bis(2-hydroxyethyl)amino]phenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 171455090
2-[3-cyano-4-[(E)-2-[14-[4-(dimethylamino)phenyl]-10-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 171455117
2-[4-[(E)-2-[10-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 176800583
2-[4-[(E)-2-[15-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 171455086

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile (CID 176800577) is 2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile is CCCCCCCCn1c2cc(/C=C/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccc(C(F)(F)F)cc3)sc2c2sc(-c3ccc(N(C)CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)cc21.
What is the InChIKey of 2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile?
The InChIKey is XDYCEEBEUJRRDH-YHBSDWMLSA-N. The full InChI is InChI=1S/C61H60F3N5O2S2Si/c1-7-8-9-10-11-20-35-69-53-38-48(21-18-19-26-52-51(42-67)56(44(40-65)41-66)71-60(52,5)45-29-31-46(32-30-45)61(62,63)64)72-57(53)58-54(69)39-55(73-58)43-27-33-47(34-28-43)68(6)36-37-70-74(59(2,3)4,49-22-14-12-15-23-49)50-24-16-13-17-25-50/h12-19,21-34,38-39H,7-11,20,35-37H2,1-6H3/b21-18+,26-19+.
What are the key properties of 2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile?
2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile has a molecular weight of 1044.40 g/mol, XLogP of 15.61, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1E,3E)-4-[10-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]buta-1,3-dienyl]-3-cyano-5-methyl-5-[4-(trifluoromethyl)phenyl]furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 176800577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).