(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-phenoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(triethoxysilylmethyl)-N-(4-trimethoxysilylphenyl)prop-2-enamide

C60H63N3O8S4Si2 — CID 158647004

IUPAC(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-phenoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(triethoxysilylmethyl)-N-(4-trimethoxysilylphenyl)prop-2-enamide
SMILESCCO[Si](CN(C(=O)/C(C#N)=C/c1sc(-c2sc(-c3sc(-c4sc(-c5ccc6c(c5)c5cc(Oc7ccccc7)ccc5n6CC)cc4C)cc3C)cc2C)cc1C)c1ccc([Si](OC)(OC)OC)cc1)(OCC)OCC
InChIInChI=1S/C60H63N3O8S4Si2/c1-12-62-50-27-21-42(33-48(50)49-35-46(24-28-51(49)62)71-45-19-17-16-18-20-45)53-30-39(6)58(73-53)55-32-41(8)59(75-55)56-31-40(7)57(74-56)54-29-38(5)52(72-54)34-43(36-61)60(64)63(37-76(68-13-2,69-14-3)70-15-4)44-22-25-47(26-23-44)77(65-9,66-10)67-11/h16-35H,12-15,37H2,1-11H3/b43-34+
InChIKeyCWPAHPDCRFNXDA-JGMSEJPPSA-N
MW1138.62 g/mol
LogP15.37
Rot. Bonds22

About (E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-phenoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(triethoxysilylmethyl)-N-(4-trimethoxysilylphenyl)prop-2-enamide

(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-phenoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(triethoxysilylmethyl)-N-(4-trimethoxysilylphenyl)prop-2-enamide (PubChem CID 158647004) has the molecular formula C60H63N3O8S4Si2 and a molecular weight of 1138.62 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-phenoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(triethoxysilylmethyl)-N-(4-trimethoxysilylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-phenoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(triethoxysilylmethyl)-N-(4-trimethoxysilylphenyl)prop-2-enamide
PubChem CID158647004
Molecular FormulaC60H63N3O8S4Si2
Molecular Weight1138.62 g/mol
Exact Mass1137.30
IUPAC Name(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-phenoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(triethoxysilylmethyl)-N-(4-trimethoxysilylphenyl)prop-2-enamide
SMILESCCO[Si](CN(C(=O)/C(C#N)=C/c1sc(-c2sc(-c3sc(-c4sc(-c5ccc6c(c5)c5cc(Oc7ccccc7)ccc5n6CC)cc4C)cc3C)cc2C)cc1C)c1ccc([Si](OC)(OC)OC)cc1)(OCC)OCC
InChIInChI=1S/C60H63N3O8S4Si2/c1-12-62-50-27-21-42(33-48(50)49-35-46(24-28-51(49)62)71-45-19-17-16-18-20-45)53-30-39(6)58(73-53)55-32-41(8)59(75-55)56-31-40(7)57(74-56)54-29-38(5)52(72-54)34-43(36-61)60(64)63(37-76(68-13-2,69-14-3)70-15-4)44-22-25-47(26-23-44)77(65-9,66-10)67-11/h16-35H,12-15,37H2,1-11H3/b43-34+
InChIKeyCWPAHPDCRFNXDA-JGMSEJPPSA-N
XLogP15.37
TPSA113.64 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.62
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-phenoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(triethoxysilylmethyl)-N-(4-trimethoxysilylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-phenoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(triethoxysilylmethyl)-N-(4-trimethoxysilylphenyl)prop-2-enamide (CID 158647004) is (E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-phenoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(triethoxysilylmethyl)-N-(4-trimethoxysilylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-phenoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(triethoxysilylmethyl)-N-(4-trimethoxysilylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-phenoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(triethoxysilylmethyl)-N-(4-trimethoxysilylphenyl)prop-2-enamide is CCO[Si](CN(C(=O)/C(C#N)=C/c1sc(-c2sc(-c3sc(-c4sc(-c5ccc6c(c5)c5cc(Oc7ccccc7)ccc5n6CC)cc4C)cc3C)cc2C)cc1C)c1ccc([Si](OC)(OC)OC)cc1)(OCC)OCC.
What is the InChIKey of (E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-phenoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(triethoxysilylmethyl)-N-(4-trimethoxysilylphenyl)prop-2-enamide?
The InChIKey is CWPAHPDCRFNXDA-JGMSEJPPSA-N. The full InChI is InChI=1S/C60H63N3O8S4Si2/c1-12-62-50-27-21-42(33-48(50)49-35-46(24-28-51(49)62)71-45-19-17-16-18-20-45)53-30-39(6)58(73-53)55-32-41(8)59(75-55)56-31-40(7)57(74-56)54-29-38(5)52(72-54)34-43(36-61)60(64)63(37-76(68-13-2,69-14-3)70-15-4)44-22-25-47(26-23-44)77(65-9,66-10)67-11/h16-35H,12-15,37H2,1-11H3/b43-34+.
What are the key properties of (E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-phenoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(triethoxysilylmethyl)-N-(4-trimethoxysilylphenyl)prop-2-enamide?
(E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-phenoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(triethoxysilylmethyl)-N-(4-trimethoxysilylphenyl)prop-2-enamide has a molecular weight of 1138.62 g/mol, XLogP of 15.37, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[5-[5-[5-(9-ethyl-6-phenoxycarbazol-3-yl)-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-3-methylthiophen-2-yl]-N-(triethoxysilylmethyl)-N-(4-trimethoxysilylphenyl)prop-2-enamide is sourced from PubChem (CID 158647004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).