CID 160813510

C189H282BFN44O17S111Si6U- — CID 160813510

IUPAC—
SMILESC.C.C.C.C.C.C=CC#N.CC(C)(C)[Si](C)(C)OC1CCCC1C(CC#N)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@H]1C=CC#N.CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@H]1C=O.CCOC(=O)[C@@H]1CCC[C@@H]1O.CCOC(=O)[C@@H]1CCC[C@@H]1O[Si](C)(C)C(C)(C)C.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ncnc21.N#CCC(C1CCCC1O)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CC[C@@H]([C@@H]1CCC[C@@H]1O)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CC[C@@H]([C@H]1CCC[C@H]1O)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CC[C@H]([C@@H]1CCC[C@@H]1O)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CC[C@H]([C@H]1CCC[C@H]1O)n1cc(-c2ncnc3[nH]ccc23)cn1.S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[2H]CF.[2H][B]C.[C-]#N.[U]
InChIInChI=1S/C29H46N6O2Si2.5C17H18N6O.C15H21N5OSi.C14H25NOSi.C14H28O3Si.C12H24O2Si.C8H14O3.C3H3N.CH4B.CH3F.CN.6CH4.S19.S18.2S17.S16.S15.S9.U/c1-29(2,3)39(7,8)37-26-11-9-10-23(26)25(12-14-30)35-19-22(18-33-35)27-24-13-15-34(28(24)32-20-31-27)21-36-16-17-38(4,5)6;5*18-6-4-14(12-2-1-3-15(12)24)23-9-11(8-22-23)16-13-5-7-19-17(13)21-10-20-16;1-22(2,3)7-6-21-11-20-5-4-13-14(12-8-18-19-9-12)16-10-17-15(13)20;1-14(2,3)17(4,5)16-13-10-6-8-12(13)9-7-11-15;1-7-16-13(15)11-9-8-10-12(11)17-18(5,6)14(2,3)4;1-12(2,3)15(4,5)14-11-8-6-7-10(11)9-13;1-2-11-8(10)6-4-3-5-7(6)9;1-2-3-4;3*1-2;;;;;;;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;1-3-5-7-9-8-6-4-2;/h13,15,18-20,23,25-26H,9-12,16-17,21H2,1-8H3;5*5,7-10,12,14-15,24H,1-4H2,(H,19,20,21);4-5,8-10H,6-7,11H2,1-3H3,(H,18,19);7,9,12-13H,6,8,10H2,1-5H3;11-12H,7-10H2,1-6H3;9-11H,6-8H2,1-5H3;6-7,9H,2-5H2,1H3;2H,1H2;2H,1H3;1H3;;6*1H4;;;;;;;;/q;;;;;;;;;;;;;;-1;;;;;;;;;;;;;;/t;2*12-,14+,15-;2*12-,14-,15-;;;12-,13-;11-,12+;10-,11-;6-,7+;;;;;;;;;;;;;;;;;;/m.1010..0101................../s1/i;;;;;;;;;;;;2D;1D;;;;;;;;;;;;;;;
InChIKeyUJGXBZBVBHTATJ-WBORMUETSA-N
MW7440.43 g/mol
LogP39.52
Rot. Bonds49

About CID 160813510

CID 160813510 (PubChem CID 160813510) has the molecular formula C189H282BFN44O17S111Si6U- and a molecular weight of 7440.43 g/mol.

Molecular Properties

Compound NameCID 160813510
PubChem CID160813510
Molecular FormulaC189H282BFN44O17S111Si6U-
Molecular Weight7440.43 g/mol
Exact Mass7427.09
IUPAC Name—
SMILESC.C.C.C.C.C.C=CC#N.CC(C)(C)[Si](C)(C)OC1CCCC1C(CC#N)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@H]1C=CC#N.CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@H]1C=O.CCOC(=O)[C@@H]1CCC[C@@H]1O.CCOC(=O)[C@@H]1CCC[C@@H]1O[Si](C)(C)C(C)(C)C.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ncnc21.N#CCC(C1CCCC1O)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CC[C@@H]([C@@H]1CCC[C@@H]1O)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CC[C@@H]([C@H]1CCC[C@H]1O)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CC[C@H]([C@@H]1CCC[C@@H]1O)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CC[C@H]([C@H]1CCC[C@H]1O)n1cc(-c2ncnc3[nH]ccc23)cn1.S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[2H]CF.[2H][B]C.[C-]#N.[U]
InChIInChI=1S/C29H46N6O2Si2.5C17H18N6O.C15H21N5OSi.C14H25NOSi.C14H28O3Si.C12H24O2Si.C8H14O3.C3H3N.CH4B.CH3F.CN.6CH4.S19.S18.2S17.S16.S15.S9.U/c1-29(2,3)39(7,8)37-26-11-9-10-23(26)25(12-14-30)35-19-22(18-33-35)27-24-13-15-34(28(24)32-20-31-27)21-36-16-17-38(4,5)6;5*18-6-4-14(12-2-1-3-15(12)24)23-9-11(8-22-23)16-13-5-7-19-17(13)21-10-20-16;1-22(2,3)7-6-21-11-20-5-4-13-14(12-8-18-19-9-12)16-10-17-15(13)20;1-14(2,3)17(4,5)16-13-10-6-8-12(13)9-7-11-15;1-7-16-13(15)11-9-8-10-12(11)17-18(5,6)14(2,3)4;1-12(2,3)15(4,5)14-11-8-6-7-10(11)9-13;1-2-11-8(10)6-4-3-5-7(6)9;1-2-3-4;3*1-2;;;;;;;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;1-3-5-7-9-8-6-4-2;/h13,15,18-20,23,25-26H,9-12,16-17,21H2,1-8H3;5*5,7-10,12,14-15,24H,1-4H2,(H,19,20,21);4-5,8-10H,6-7,11H2,1-3H3,(H,18,19);7,9,12-13H,6,8,10H2,1-5H3;11-12H,7-10H2,1-6H3;9-11H,6-8H2,1-5H3;6-7,9H,2-5H2,1H3;2H,1H2;2H,1H3;1H3;;6*1H4;;;;;;;;/q;;;;;;;;;;;;;;-1;;;;;;;;;;;;;;/t;2*12-,14+,15-;2*12-,14-,15-;;;12-,13-;11-,12+;10-,11-;6-,7+;;;;;;;;;;;;;;;;;;/m.1010..0101................../s1/i;;;;;;;;;;;;2D;1D;;;;;;;;;;;;;;;
InChIKeyUJGXBZBVBHTATJ-WBORMUETSA-N
XLogP39.52
TPSA865.41 Ų
H-Bond Donors12
H-Bond Acceptors69
Rotatable Bonds49
Heavy Atoms370
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007440.43
LogP ≤ 539.52
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1069

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Frequently Asked Questions

What is the IUPAC name of CID 160813510?
The IUPAC name of CID 160813510 (CID 160813510) is not available.
What is the SMILES notation for CID 160813510?
The canonical SMILES for CID 160813510 is C.C.C.C.C.C.C=CC#N.CC(C)(C)[Si](C)(C)OC1CCCC1C(CC#N)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@H]1C=CC#N.CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@H]1C=O.CCOC(=O)[C@@H]1CCC[C@@H]1O.CCOC(=O)[C@@H]1CCC[C@@H]1O[Si](C)(C)C(C)(C)C.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ncnc21.N#CCC(C1CCCC1O)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CC[C@@H]([C@@H]1CCC[C@@H]1O)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CC[C@@H]([C@H]1CCC[C@H]1O)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CC[C@H]([C@@H]1CCC[C@@H]1O)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CC[C@H]([C@H]1CCC[C@H]1O)n1cc(-c2ncnc3[nH]ccc23)cn1.S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[2H]CF.[2H][B]C.[C-]#N.[U].
What is the InChIKey of CID 160813510?
The InChIKey is UJGXBZBVBHTATJ-WBORMUETSA-N. The full InChI is InChI=1S/C29H46N6O2Si2.5C17H18N6O.C15H21N5OSi.C14H25NOSi.C14H28O3Si.C12H24O2Si.C8H14O3.C3H3N.CH4B.CH3F.CN.6CH4.S19.S18.2S17.S16.S15.S9.U/c1-29(2,3)39(7,8)37-26-11-9-10-23(26)25(12-14-30)35-19-22(18-33-35)27-24-13-15-34(28(24)32-20-31-27)21-36-16-17-38(4,5)6;5*18-6-4-14(12-2-1-3-15(12)24)23-9-11(8-22-23)16-13-5-7-19-17(13)21-10-20-16;1-22(2,3)7-6-21-11-20-5-4-13-14(12-8-18-19-9-12)16-10-17-15(13)20;1-14(2,3)17(4,5)16-13-10-6-8-12(13)9-7-11-15;1-7-16-13(15)11-9-8-10-12(11)17-18(5,6)14(2,3)4;1-12(2,3)15(4,5)14-11-8-6-7-10(11)9-13;1-2-11-8(10)6-4-3-5-7(6)9;1-2-3-4;3*1-2;;;;;;;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;1-3-5-7-9-8-6-4-2;/h13,15,18-20,23,25-26H,9-12,16-17,21H2,1-8H3;5*5,7-10,12,14-15,24H,1-4H2,(H,19,20,21);4-5,8-10H,6-7,11H2,1-3H3,(H,18,19);7,9,12-13H,6,8,10H2,1-5H3;11-12H,7-10H2,1-6H3;9-11H,6-8H2,1-5H3;6-7,9H,2-5H2,1H3;2H,1H2;2H,1H3;1H3;;6*1H4;;;;;;;;/q;;;;;;;;;;;;;;-1;;;;;;;;;;;;;;/t;2*12-,14+,15-;2*12-,14-,15-;;;12-,13-;11-,12+;10-,11-;6-,7+;;;;;;;;;;;;;;;;;;/m.1010..0101................../s1/i;;;;;;;;;;;;2D;1D;;;;;;;;;;;;;;;.
What are the key properties of CID 160813510?
CID 160813510 has a molecular weight of 7440.43 g/mol, XLogP of 39.52, 49 rotatable bonds, 12 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160813510 is sourced from PubChem (CID 160813510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).