CID 159655067

C123H134B2Br4Cl2Li2N8NaO33S6 — CID 159655067

IUPAC—
SMILESCCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(C)(=O)=O)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(C)(=O)=O)c2c1.CO.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(S(C)(=O)=O)c2c1.CS(=O)(=O)Cl.CS(=O)(=O)n1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.CS(=O)(=O)n1ccc2c(Br)cc(CO)cc21.Cl.NCc1cccc(B(O)O)c1.[B].[H-].[H-].[Li+].[Li+].[Na+].[OH-]
InChIInChI=1S/C27H28N2O5S.C25H24N2O5S.C20H20BrNO5S.C11H10BrNO4S.C11H9BrO2.C10H10BrNO3S.C10H12O3.C7H10BNO2.CH3ClO2S.CH4O.B.ClH.2Li.Na.H2O.2H/c1-3-33-27(30)16-22-8-4-5-10-26(22)34-18-20-14-24(21-9-6-7-19(13-21)17-28)23-11-12-29(25(23)15-20)35(2,31)32;1-33(30,31)27-10-9-21-22(19-7-4-5-17(11-19)15-26)12-18(13-23(21)27)16-32-24-8-3-2-6-20(24)14-25(28)29;1-3-26-20(23)12-15-6-4-5-7-19(15)27-13-14-10-17(21)16-8-9-22(18(16)11-14)28(2,24)25;1-17-11(14)7-5-9(12)8-3-4-13(10(8)6-7)18(2,15)16;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-16(14,15)12-3-2-8-9(11)4-7(6-13)5-10(8)12;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;1-5(2,3)4;1-2;;;;;;;;/h4-15H,3,16-18,28H2,1-2H3;2-13H,14-16,26H2,1H3,(H,28,29);4-11H,3,12-13H2,1-2H3;3-6H,1-2H3;2,4-6H,3H2,1H3;2-5,13H,6H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;1H3;2H,1H3;;1H;;;;1H2;;/q;;;;;;;;;;;;3*+1;;2*-1/p-1
InChIKeyIIVBCVSITOGYEW-UHFFFAOYSA-M
MW2893.87 g/mol
LogP9.66
Rot. Bonds34

About CID 159655067

CID 159655067 (PubChem CID 159655067) has the molecular formula C123H134B2Br4Cl2Li2N8NaO33S6 and a molecular weight of 2893.87 g/mol.

Molecular Properties

Compound NameCID 159655067
PubChem CID159655067
Molecular FormulaC123H134B2Br4Cl2Li2N8NaO33S6
Molecular Weight2893.87 g/mol
Exact Mass2887.39
IUPAC Name—
SMILESCCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(C)(=O)=O)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(C)(=O)=O)c2c1.CO.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(S(C)(=O)=O)c2c1.CS(=O)(=O)Cl.CS(=O)(=O)n1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.CS(=O)(=O)n1ccc2c(Br)cc(CO)cc21.Cl.NCc1cccc(B(O)O)c1.[B].[H-].[H-].[Li+].[Li+].[Na+].[OH-]
InChIInChI=1S/C27H28N2O5S.C25H24N2O5S.C20H20BrNO5S.C11H10BrNO4S.C11H9BrO2.C10H10BrNO3S.C10H12O3.C7H10BNO2.CH3ClO2S.CH4O.B.ClH.2Li.Na.H2O.2H/c1-3-33-27(30)16-22-8-4-5-10-26(22)34-18-20-14-24(21-9-6-7-19(13-21)17-28)23-11-12-29(25(23)15-20)35(2,31)32;1-33(30,31)27-10-9-21-22(19-7-4-5-17(11-19)15-26)12-18(13-23(21)27)16-32-24-8-3-2-6-20(24)14-25(28)29;1-3-26-20(23)12-15-6-4-5-7-19(15)27-13-14-10-17(21)16-8-9-22(18(16)11-14)28(2,24)25;1-17-11(14)7-5-9(12)8-3-4-13(10(8)6-7)18(2,15)16;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-16(14,15)12-3-2-8-9(11)4-7(6-13)5-10(8)12;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;1-5(2,3)4;1-2;;;;;;;;/h4-15H,3,16-18,28H2,1-2H3;2-13H,14-16,26H2,1H3,(H,28,29);4-11H,3,12-13H2,1-2H3;3-6H,1-2H3;2,4-6H,3H2,1H3;2-5,13H,6H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;1H3;2H,1H3;;1H;;;;1H2;;/q;;;;;;;;;;;;3*+1;;2*-1/p-1
InChIKeyIIVBCVSITOGYEW-UHFFFAOYSA-M
XLogP9.66
TPSA635.19 Ų
H-Bond Donors9
H-Bond Acceptors40
Rotatable Bonds34
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002893.87
LogP ≤ 59.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159655067?
The IUPAC name of CID 159655067 (CID 159655067) is not available.
What is the SMILES notation for CID 159655067?
The canonical SMILES for CID 159655067 is CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(C)(=O)=O)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(C)(=O)=O)c2c1.CO.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(S(C)(=O)=O)c2c1.CS(=O)(=O)Cl.CS(=O)(=O)n1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.CS(=O)(=O)n1ccc2c(Br)cc(CO)cc21.Cl.NCc1cccc(B(O)O)c1.[B].[H-].[H-].[Li+].[Li+].[Na+].[OH-].
What is the InChIKey of CID 159655067?
The InChIKey is IIVBCVSITOGYEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28N2O5S.C25H24N2O5S.C20H20BrNO5S.C11H10BrNO4S.C11H9BrO2.C10H10BrNO3S.C10H12O3.C7H10BNO2.CH3ClO2S.CH4O.B.ClH.2Li.Na.H2O.2H/c1-3-33-27(30)16-22-8-4-5-10-26(22)34-18-20-14-24(21-9-6-7-19(13-21)17-28)23-11-12-29(25(23)15-20)35(2,31)32;1-33(30,31)27-10-9-21-22(19-7-4-5-17(11-19)15-26)12-18(13-23(21)27)16-32-24-8-3-2-6-20(24)14-25(28)29;1-3-26-20(23)12-15-6-4-5-7-19(15)27-13-14-10-17(21)16-8-9-22(18(16)11-14)28(2,24)25;1-17-11(14)7-5-9(12)8-3-4-13(10(8)6-7)18(2,15)16;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-16(14,15)12-3-2-8-9(11)4-7(6-13)5-10(8)12;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;1-5(2,3)4;1-2;;;;;;;;/h4-15H,3,16-18,28H2,1-2H3;2-13H,14-16,26H2,1H3,(H,28,29);4-11H,3,12-13H2,1-2H3;3-6H,1-2H3;2,4-6H,3H2,1H3;2-5,13H,6H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;1H3;2H,1H3;;1H;;;;1H2;;/q;;;;;;;;;;;;3*+1;;2*-1/p-1.
What are the key properties of CID 159655067?
CID 159655067 has a molecular weight of 2893.87 g/mol, XLogP of 9.66, 34 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159655067 is sourced from PubChem (CID 159655067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).