CID 167680589

C130H160B2Br6Cl2K2Li2N8NaO26 — CID 167680589

IUPAC—

SMILESCC(C)Br.CC(C)COC(=O)Cl.CC(C)n1ccc2c(Br)cc(C(=O)O)cc21.CC(C)n1ccc2c(Br)cc(CO)cc21.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C(C)C)c2c1.CN1CCOCC1.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(C(C)C)c2c1.COCC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(C(C)C)c2c1.Cl.NCc1cccc(B(O)O)c1.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Li+].[Li+].[Na+].[OH-].[OH-]

InChIInChI=1S/C29H32N2O3.C22H24BrNO3.C13H14BrNO2.C12H12BrNO2.C12H14BrNO.C11H9BrO2.C10H12O3.C7H10BNO2.C5H9ClO2.C5H11NO.C3H7Br.CH2O3.B.ClH.2K.2Li.Na.2H2O.2H/c1-20(2)31-12-11-26-27(23-9-6-7-21(13-23)17-30)14-22(15-28(26)31)18-34-29-10-5-4-8-24(29)16-25(32)19-33-3;1-4-26-22(25)13-17-7-5-6-8-21(17)27-14-16-11-19(23)18-9-10-24(15(2)3)20(18)12-16;1-8(2)15-5-4-10-11(14)6-9(7-12(10)15)13(16)17-3;1-7(2)14-4-3-9-10(13)5-8(12(15)16)6-11(9)14;1-8(2)14-4-3-10-11(13)5-9(7-15)6-12(10)14;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;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;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;1-3(2)4;2-1-4-3;;;;;;;;;;;/h4-15,20H,16-19,30H2,1-3H3;5-12,15H,4,13-14H2,1-3H3;4-8H,1-3H3;3-7H,1-2H3,(H,15,16);3-6,8,15H,7H2,1-2H3;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;4H,3H2,1-2H3;2-5H2,1H3;3H,1-2H3;1,3H;;1H;;;;;;2*1H2;;/q;;;;;;;;;;;;;;5*+1;;;2*-1/p-3

InChIKeyYALDCAKDEYIKIG-UHFFFAOYSA-K

MW2937.76 g/mol

LogP12.54

Rot. Bonds32

About CID 167680589

CID 167680589 (PubChem CID 167680589) has the molecular formula C130H160B2Br6Cl2K2Li2N8NaO26 and a molecular weight of 2937.76 g/mol.

Molecular Properties

Compound Name	CID 167680589
PubChem CID	167680589
Molecular Formula	C130H160B2Br6Cl2K2Li2N8NaO26
Molecular Weight	2937.76 g/mol
Exact Mass	2929.56
IUPAC Name	—
SMILES	CC(C)Br.CC(C)COC(=O)Cl.CC(C)n1ccc2c(Br)cc(C(=O)O)cc21.CC(C)n1ccc2c(Br)cc(CO)cc21.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C(C)C)c2c1.CN1CCOCC1.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(C(C)C)c2c1.COCC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(C(C)C)c2c1.Cl.NCc1cccc(B(O)O)c1.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Li+].[Li+].[Na+].[OH-].[OH-]
InChI	InChI=1S/C29H32N2O3.C22H24BrNO3.C13H14BrNO2.C12H12BrNO2.C12H14BrNO.C11H9BrO2.C10H12O3.C7H10BNO2.C5H9ClO2.C5H11NO.C3H7Br.CH2O3.B.ClH.2K.2Li.Na.2H2O.2H/c1-20(2)31-12-11-26-27(23-9-6-7-21(13-23)17-30)14-22(15-28(26)31)18-34-29-10-5-4-8-24(29)16-25(32)19-33-3;1-4-26-22(25)13-17-7-5-6-8-21(17)27-14-16-11-19(23)18-9-10-24(15(2)3)20(18)12-16;1-8(2)15-5-4-10-11(14)6-9(7-12(10)15)13(16)17-3;1-7(2)14-4-3-9-10(13)5-8(12(15)16)6-11(9)14;1-8(2)14-4-3-10-11(13)5-9(7-15)6-12(10)14;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;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;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;1-3(2)4;2-1-4-3;;;;;;;;;;;/h4-15,20H,16-19,30H2,1-3H3;5-12,15H,4,13-14H2,1-3H3;4-8H,1-3H3;3-7H,1-2H3,(H,15,16);3-6,8,15H,7H2,1-2H3;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;4H,3H2,1-2H3;2-5H2,1H3;3H,1-2H3;1,3H;;1H;;;;;;21H2;;/q;;;;;;;;;;;;;;5+1;;;2*-1/p-3
InChIKey	YALDCAKDEYIKIG-UHFFFAOYSA-K
XLogP	12.54
TPSA	493.00 Å²
H-Bond Donors	7
H-Bond Acceptors	33
Rotatable Bonds	32
Heavy Atoms	179
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2937.76
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 167680589?

The IUPAC name of CID 167680589 (CID 167680589) is not available.

What is the SMILES notation for CID 167680589?

The canonical SMILES for CID 167680589 is CC(C)Br.CC(C)COC(=O)Cl.CC(C)n1ccc2c(Br)cc(C(=O)O)cc21.CC(C)n1ccc2c(Br)cc(CO)cc21.CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(C(C)C)c2c1.CN1CCOCC1.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(C(C)C)c2c1.COCC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(C(C)C)c2c1.Cl.NCc1cccc(B(O)O)c1.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Li+].[Li+].[Na+].[OH-].[OH-].

What is the InChIKey of CID 167680589?

The InChIKey is YALDCAKDEYIKIG-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H32N2O3.C22H24BrNO3.C13H14BrNO2.C12H12BrNO2.C12H14BrNO.C11H9BrO2.C10H12O3.C7H10BNO2.C5H9ClO2.C5H11NO.C3H7Br.CH2O3.B.ClH.2K.2Li.Na.2H2O.2H/c1-20(2)31-12-11-26-27(23-9-6-7-21(13-23)17-30)14-22(15-28(26)31)18-34-29-10-5-4-8-24(29)16-25(32)19-33-3;1-4-26-22(25)13-17-7-5-6-8-21(17)27-14-16-11-19(23)18-9-10-24(15(2)3)20(18)12-16;1-8(2)15-5-4-10-11(14)6-9(7-12(10)15)13(16)17-3;1-7(2)14-4-3-9-10(13)5-8(12(15)16)6-11(9)14;1-8(2)14-4-3-10-11(13)5-9(7-15)6-12(10)14;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;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;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;1-3(2)4;2-1-4-3;;;;;;;;;;;/h4-15,20H,16-19,30H2,1-3H3;5-12,15H,4,13-14H2,1-3H3;4-8H,1-3H3;3-7H,1-2H3,(H,15,16);3-6,8,15H,7H2,1-2H3;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;4H,3H2,1-2H3;2-5H2,1H3;3H,1-2H3;1,3H;;1H;;;;;;2*1H2;;/q;;;;;;;;;;;;;;5*+1;;;2*-1/p-3.

What are the key properties of CID 167680589?

CID 167680589 has a molecular weight of 2937.76 g/mol, XLogP of 12.54, 32 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167680589 is sourced from PubChem (CID 167680589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).