CID 157057058

C153H217BBrCl6Li2O42Si6 — CID 157057058

IUPAC—
SMILESC.C=O.C=O.CCOc1ccc(Cc2c[c-]ccc2Cl)cc1.CCOc1ccc(Cc2cc(Br)ccc2Cl)cc1.CCOc1ccc(Cc2cc(C3([O-])O[C@H]([Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(O)O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CO[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O.C[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O[C@@H]1[Si](C)(C)C.OCC#CCO.[B].[H][2H].[H][H].[Li+].[Li+]
InChIInChI=1S/C30H48ClO5Si3.2C22H27ClO7.C21H25ClO7.C15H14BrClO.C15H14ClO.C15H34O4Si3.C6H10O6.C4H6O2.2CH2O.CH4.B.2Li.2H2/c1-12-33-25-16-13-22(14-17-25)19-23-20-24(15-18-26(23)31)30(32)28(36-39(9,10)11)27(35-38(6,7)8)21(2)29(34-30)37(3,4)5;2*1-4-29-16-8-5-13(6-9-16)11-14-12-15(7-10-17(14)23)22(28-3)20(26)18(24)19(25)21(27-2)30-22;1-3-28-15-7-4-12(5-8-15)10-13-11-14(6-9-16(13)22)21(26)19(25)17(23)18(24)20(27-2)29-21;1-2-18-14-6-3-11(4-7-14)9-12-10-13(16)5-8-15(12)17;1-2-17-14-9-7-12(8-10-14)11-13-5-3-4-6-15(13)16;1-11-12(18-21(5,6)7)13(19-22(8,9)10)14(16)17-15(11)20(2,3)4;1-11-6-4(9)2(7)3(8)5(10)12-6;5-3-1-2-4-6;2*1-2;;;;;;/h13-18,20-21,27-29H,12,19H2,1-11H3;2*5-10,12,18-21,24-26H,4,11H2,1-3H3;4-9,11,17-20,23-26H,3,10H2,1-2H3;3-8,10H,2,9H2,1H3;4-10H,2,11H2,1H3;11-13,15H,1-10H3;2-4,6-9H,1H3;5-6H,3-4H2;2*1H2;1H4;;;;2*1H/q-1;;;;;-1;;;;;;;;2*+1;;/t21-,27-,28+,29+,30?;2*18-,19-,20+,21-,22-;17-,18-,19+,20-,21-;;;11-,12-,13+,15+;2-,3-,4+,6+;;;;;;;;;/m0000..01........./s1/i;;;;;;;;;;;;;;;1+1;
InChIKeyLGZWYBWCKMTMOZ-BGZUJSQUSA-N
MW3215.22 g/mol
LogP17.23
Rot. Bonds44

About CID 157057058

CID 157057058 (PubChem CID 157057058) has the molecular formula C153H217BBrCl6Li2O42Si6 and a molecular weight of 3215.22 g/mol.

Molecular Properties

Compound NameCID 157057058
PubChem CID157057058
Molecular FormulaC153H217BBrCl6Li2O42Si6
Molecular Weight3215.22 g/mol
Exact Mass3209.13
IUPAC Name—
SMILESC.C=O.C=O.CCOc1ccc(Cc2c[c-]ccc2Cl)cc1.CCOc1ccc(Cc2cc(Br)ccc2Cl)cc1.CCOc1ccc(Cc2cc(C3([O-])O[C@H]([Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(O)O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CO[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O.C[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O[C@@H]1[Si](C)(C)C.OCC#CCO.[B].[H][2H].[H][H].[Li+].[Li+]
InChIInChI=1S/C30H48ClO5Si3.2C22H27ClO7.C21H25ClO7.C15H14BrClO.C15H14ClO.C15H34O4Si3.C6H10O6.C4H6O2.2CH2O.CH4.B.2Li.2H2/c1-12-33-25-16-13-22(14-17-25)19-23-20-24(15-18-26(23)31)30(32)28(36-39(9,10)11)27(35-38(6,7)8)21(2)29(34-30)37(3,4)5;2*1-4-29-16-8-5-13(6-9-16)11-14-12-15(7-10-17(14)23)22(28-3)20(26)18(24)19(25)21(27-2)30-22;1-3-28-15-7-4-12(5-8-15)10-13-11-14(6-9-16(13)22)21(26)19(25)17(23)18(24)20(27-2)29-21;1-2-18-14-6-3-11(4-7-14)9-12-10-13(16)5-8-15(12)17;1-2-17-14-9-7-12(8-10-14)11-13-5-3-4-6-15(13)16;1-11-12(18-21(5,6)7)13(19-22(8,9)10)14(16)17-15(11)20(2,3)4;1-11-6-4(9)2(7)3(8)5(10)12-6;5-3-1-2-4-6;2*1-2;;;;;;/h13-18,20-21,27-29H,12,19H2,1-11H3;2*5-10,12,18-21,24-26H,4,11H2,1-3H3;4-9,11,17-20,23-26H,3,10H2,1-2H3;3-8,10H,2,9H2,1H3;4-10H,2,11H2,1H3;11-13,15H,1-10H3;2-4,6-9H,1H3;5-6H,3-4H2;2*1H2;1H4;;;;2*1H/q-1;;;;;-1;;;;;;;;2*+1;;/t21-,27-,28+,29+,30?;2*18-,19-,20+,21-,22-;17-,18-,19+,20-,21-;;;11-,12-,13+,15+;2-,3-,4+,6+;;;;;;;;;/m0000..01........./s1/i;;;;;;;;;;;;;;;1+1;
InChIKeyLGZWYBWCKMTMOZ-BGZUJSQUSA-N
XLogP17.23
TPSA597.85 Ų
H-Bond Donors15
H-Bond Acceptors42
Rotatable Bonds44
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003215.22
LogP ≤ 517.23
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1042

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Frequently Asked Questions

What is the IUPAC name of CID 157057058?
The IUPAC name of CID 157057058 (CID 157057058) is not available.
What is the SMILES notation for CID 157057058?
The canonical SMILES for CID 157057058 is C.C=O.C=O.CCOc1ccc(Cc2c[c-]ccc2Cl)cc1.CCOc1ccc(Cc2cc(Br)ccc2Cl)cc1.CCOc1ccc(Cc2cc(C3([O-])O[C@H]([Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(O)O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CO[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O.C[C@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O[C@@H]1[Si](C)(C)C.OCC#CCO.[B].[H][2H].[H][H].[Li+].[Li+].
What is the InChIKey of CID 157057058?
The InChIKey is LGZWYBWCKMTMOZ-BGZUJSQUSA-N. The full InChI is InChI=1S/C30H48ClO5Si3.2C22H27ClO7.C21H25ClO7.C15H14BrClO.C15H14ClO.C15H34O4Si3.C6H10O6.C4H6O2.2CH2O.CH4.B.2Li.2H2/c1-12-33-25-16-13-22(14-17-25)19-23-20-24(15-18-26(23)31)30(32)28(36-39(9,10)11)27(35-38(6,7)8)21(2)29(34-30)37(3,4)5;2*1-4-29-16-8-5-13(6-9-16)11-14-12-15(7-10-17(14)23)22(28-3)20(26)18(24)19(25)21(27-2)30-22;1-3-28-15-7-4-12(5-8-15)10-13-11-14(6-9-16(13)22)21(26)19(25)17(23)18(24)20(27-2)29-21;1-2-18-14-6-3-11(4-7-14)9-12-10-13(16)5-8-15(12)17;1-2-17-14-9-7-12(8-10-14)11-13-5-3-4-6-15(13)16;1-11-12(18-21(5,6)7)13(19-22(8,9)10)14(16)17-15(11)20(2,3)4;1-11-6-4(9)2(7)3(8)5(10)12-6;5-3-1-2-4-6;2*1-2;;;;;;/h13-18,20-21,27-29H,12,19H2,1-11H3;2*5-10,12,18-21,24-26H,4,11H2,1-3H3;4-9,11,17-20,23-26H,3,10H2,1-2H3;3-8,10H,2,9H2,1H3;4-10H,2,11H2,1H3;11-13,15H,1-10H3;2-4,6-9H,1H3;5-6H,3-4H2;2*1H2;1H4;;;;2*1H/q-1;;;;;-1;;;;;;;;2*+1;;/t21-,27-,28+,29+,30?;2*18-,19-,20+,21-,22-;17-,18-,19+,20-,21-;;;11-,12-,13+,15+;2-,3-,4+,6+;;;;;;;;;/m0000..01........./s1/i;;;;;;;;;;;;;;;1+1;.
What are the key properties of CID 157057058?
CID 157057058 has a molecular weight of 3215.22 g/mol, XLogP of 17.23, 44 rotatable bonds, 15 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157057058 is sourced from PubChem (CID 157057058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).