bis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate

C62H94N6O12Si6 — CID 58488965

IUPACbis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate
SMILESC[Si](C)(C)CCOC(=O)C(=Cc1ccc(Nc2nc(Nc3ccc(C=C(C(=O)OCC[Si](C)(C)C)C(=O)OCC[Si](C)(C)C)cc3)nc(Nc3ccc(/C=C(\C(=O)OCC[Si](C)(C)C)C(=O)OC[Si](C)(C)C)cc3)n2)cc1)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C62H94N6O12Si6/c1-81(2,3)36-31-75-54(69)51(55(70)76-32-37-82(4,5)6)41-45-19-25-48(26-20-45)63-60-66-61(64-49-27-21-46(22-28-49)42-52(56(71)77-33-38-83(7,8)9)57(72)78-34-39-84(10,11)12)68-62(67-60)65-50-29-23-47(24-30-50)43-53(59(74)80-44-86(16,17)18)58(73)79-35-40-85(13,14)15/h19-30,41-43H,31-40,44H2,1-18H3,(H3,63,64,65,66,67,68)/b53-43+
InChIKeyHCKVIZSHQXGQKC-HHOMZDCWSA-N
MW1283.98 g/mol
LogP14.08
Rot. Bonds32

About bis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate

bis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate (PubChem CID 58488965) has the molecular formula C62H94N6O12Si6 and a molecular weight of 1283.98 g/mol. Its IUPAC name is bis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namebis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate
PubChem CID58488965
Molecular FormulaC62H94N6O12Si6
Molecular Weight1283.98 g/mol
Exact Mass1282.55
IUPAC Namebis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate
SMILESC[Si](C)(C)CCOC(=O)C(=Cc1ccc(Nc2nc(Nc3ccc(C=C(C(=O)OCC[Si](C)(C)C)C(=O)OCC[Si](C)(C)C)cc3)nc(Nc3ccc(/C=C(\C(=O)OCC[Si](C)(C)C)C(=O)OC[Si](C)(C)C)cc3)n2)cc1)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C62H94N6O12Si6/c1-81(2,3)36-31-75-54(69)51(55(70)76-32-37-82(4,5)6)41-45-19-25-48(26-20-45)63-60-66-61(64-49-27-21-46(22-28-49)42-52(56(71)77-33-38-83(7,8)9)57(72)78-34-39-84(10,11)12)68-62(67-60)65-50-29-23-47(24-30-50)43-53(59(74)80-44-86(16,17)18)58(73)79-35-40-85(13,14)15/h19-30,41-43H,31-40,44H2,1-18H3,(H3,63,64,65,66,67,68)/b53-43+
InChIKeyHCKVIZSHQXGQKC-HHOMZDCWSA-N
XLogP14.08
TPSA232.56 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.98
LogP ≤ 514.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze bis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate?
The IUPAC name of bis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate (CID 58488965) is bis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate.
What is the SMILES notation for bis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate?
The canonical SMILES for bis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate is C[Si](C)(C)CCOC(=O)C(=Cc1ccc(Nc2nc(Nc3ccc(C=C(C(=O)OCC[Si](C)(C)C)C(=O)OCC[Si](C)(C)C)cc3)nc(Nc3ccc(/C=C(\C(=O)OCC[Si](C)(C)C)C(=O)OC[Si](C)(C)C)cc3)n2)cc1)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of bis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate?
The InChIKey is HCKVIZSHQXGQKC-HHOMZDCWSA-N. The full InChI is InChI=1S/C62H94N6O12Si6/c1-81(2,3)36-31-75-54(69)51(55(70)76-32-37-82(4,5)6)41-45-19-25-48(26-20-45)63-60-66-61(64-49-27-21-46(22-28-49)42-52(56(71)77-33-38-83(7,8)9)57(72)78-34-39-84(10,11)12)68-62(67-60)65-50-29-23-47(24-30-50)43-53(59(74)80-44-86(16,17)18)58(73)79-35-40-85(13,14)15/h19-30,41-43H,31-40,44H2,1-18H3,(H3,63,64,65,66,67,68)/b53-43+.
What are the key properties of bis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate?
bis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate has a molecular weight of 1283.98 g/mol, XLogP of 14.08, 32 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-trimethylsilylethyl) 2-[[4-[[4-[4-[(E)-3-oxo-2-(2-trimethylsilylethoxycarbonyl)-3-(trimethylsilylmethoxy)prop-1-enyl]anilino]-6-[4-[3-oxo-3-(2-trimethylsilylethoxy)-2-(2-trimethylsilylethoxycarbonyl)prop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]methylidene]propanedioate is sourced from PubChem (CID 58488965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).