2-[4-[(E)-2-[11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8,8-dihexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C63H65F3N4O3S2Si — CID 176630263

IUPAC2-[4-[(E)-2-[11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8,8-dihexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCCCC1(CCCCCC)Oc2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)sc2-c2sc(-c3ccc(N(C)CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)cc21
InChIInChI=1S/C63H65F3N4O3S2Si/c1-7-9-11-22-36-61(37-23-12-10-8-2)54-41-56(45-30-32-48(33-31-45)70(6)38-39-71-76(60(3,4)5,50-26-18-14-19-27-50)51-28-20-15-21-29-51)75-58(54)59-55(72-61)40-49(74-59)34-35-53-52(44-69)57(46(42-67)43-68)73-62(53,63(64,65)66)47-24-16-13-17-25-47/h13-21,24-35,40-41H,7-12,22-23,36-39H2,1-6H3/b35-34+
InChIKeyHJBQNNHUTPOAAV-XAHDOWKMSA-N
MW1075.45 g/mol
LogP16.31
Rot. Bonds21

About 2-[4-[(E)-2-[11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8,8-dihexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[4-[(E)-2-[11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8,8-dihexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 176630263) has the molecular formula C63H65F3N4O3S2Si and a molecular weight of 1075.45 g/mol. Its IUPAC name is 2-[4-[(E)-2-[11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8,8-dihexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[(E)-2-[11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8,8-dihexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID176630263
Molecular FormulaC63H65F3N4O3S2Si
Molecular Weight1075.45 g/mol
Exact Mass1074.42
IUPAC Name2-[4-[(E)-2-[11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8,8-dihexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCCCC1(CCCCCC)Oc2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)sc2-c2sc(-c3ccc(N(C)CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)cc21
InChIInChI=1S/C63H65F3N4O3S2Si/c1-7-9-11-22-36-61(37-23-12-10-8-2)54-41-56(45-30-32-48(33-31-45)70(6)38-39-71-76(60(3,4)5,50-26-18-14-19-27-50)51-28-20-15-21-29-51)75-58(54)59-55(72-61)40-49(74-59)34-35-53-52(44-69)57(46(42-67)43-68)73-62(53,63(64,65)66)47-24-16-13-17-25-47/h13-21,24-35,40-41H,7-12,22-23,36-39H2,1-6H3/b35-34+
InChIKeyHJBQNNHUTPOAAV-XAHDOWKMSA-N
XLogP16.31
TPSA102.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.45
LogP ≤ 516.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8,8-dihexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[(E)-2-[11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8,8-dihexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 176630263) is 2-[4-[(E)-2-[11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8,8-dihexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[(E)-2-[11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8,8-dihexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[(E)-2-[11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8,8-dihexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCCCC1(CCCCCC)Oc2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)sc2-c2sc(-c3ccc(N(C)CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)cc21.
What is the InChIKey of 2-[4-[(E)-2-[11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8,8-dihexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is HJBQNNHUTPOAAV-XAHDOWKMSA-N. The full InChI is InChI=1S/C63H65F3N4O3S2Si/c1-7-9-11-22-36-61(37-23-12-10-8-2)54-41-56(45-30-32-48(33-31-45)70(6)38-39-71-76(60(3,4)5,50-26-18-14-19-27-50)51-28-20-15-21-29-51)75-58(54)59-55(72-61)40-49(74-59)34-35-53-52(44-69)57(46(42-67)43-68)73-62(53,63(64,65)66)47-24-16-13-17-25-47/h13-21,24-35,40-41H,7-12,22-23,36-39H2,1-6H3/b35-34+.
What are the key properties of 2-[4-[(E)-2-[11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8,8-dihexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[4-[(E)-2-[11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8,8-dihexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 1075.45 g/mol, XLogP of 16.31, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8,8-dihexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 176630263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).