CID 160924054

C154H221BBrCl6Li2O42Si6 — CID 160924054

IUPAC—
SMILESC.C.C=O.C=O.CCOc1ccc(Cc2c[c-]ccc2Cl)cc1.CCOc1ccc(Cc2cc(Br)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.CCOc1ccc(Cc2cc([C@]3([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.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.2CH4.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;2*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;
InChIKeyLCQUXJILQCEZMM-LKDNHRGRSA-N
MW3231.26 g/mol
LogP17.86
Rot. Bonds44

About CID 160924054

CID 160924054 (PubChem CID 160924054) has the molecular formula C154H221BBrCl6Li2O42Si6 and a molecular weight of 3231.26 g/mol.

Molecular Properties

Compound NameCID 160924054
PubChem CID160924054
Molecular FormulaC154H221BBrCl6Li2O42Si6
Molecular Weight3231.26 g/mol
Exact Mass3225.16
IUPAC Name—
SMILESC.C.C=O.C=O.CCOc1ccc(Cc2c[c-]ccc2Cl)cc1.CCOc1ccc(Cc2cc(Br)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.CCOc1ccc(Cc2cc([C@]3([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.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.2CH4.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;2*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;
InChIKeyLCQUXJILQCEZMM-LKDNHRGRSA-N
XLogP17.86
TPSA597.85 Ų
H-Bond Donors15
H-Bond Acceptors42
Rotatable Bonds44
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003231.26
LogP ≤ 517.86
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1042

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Frequently Asked Questions

What is the IUPAC name of CID 160924054?
The IUPAC name of CID 160924054 (CID 160924054) is not available.
What is the SMILES notation for CID 160924054?
The canonical SMILES for CID 160924054 is C.C.C=O.C=O.CCOc1ccc(Cc2c[c-]ccc2Cl)cc1.CCOc1ccc(Cc2cc(Br)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.CCOc1ccc(Cc2cc([C@]3([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.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 160924054?
The InChIKey is LCQUXJILQCEZMM-LKDNHRGRSA-N. The full InChI is InChI=1S/C30H48ClO5Si3.2C22H27ClO7.C21H25ClO7.C15H14BrClO.C15H14ClO.C15H34O4Si3.C6H10O6.C4H6O2.2CH2O.2CH4.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;2*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 160924054?
CID 160924054 has a molecular weight of 3231.26 g/mol, XLogP of 17.86, 44 rotatable bonds, 15 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160924054 is sourced from PubChem (CID 160924054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).