CID 161310765

C86H87BBr5ILiN11NaO14 — CID 161310765

IUPAC—
SMILESCCOC(=O)CCn1c(=O)[nH]c2ccccc21.CCOC(=O)CCn1c(=O)n(Cc2cc(Br)cc3c2ccn3C)c2ccccc21.CI.COC(=O)c1cc(Br)cc2[nH]ccc12.COC(=O)c1cc(Br)cc2c1ccn2C.Cn1ccc2c(CO)cc(Br)cc21.Cn1ccc2c(Cn3c(=O)n(CCC(=O)O)c4ccccc43)cc(Br)cc21.[B].[H-].[H-].[Li+].[Na+]
InChIInChI=1S/C22H22BrN3O3.C20H18BrN3O3.C12H14N2O3.C11H10BrNO2.C10H8BrNO2.C10H10BrNO.CH3I.B.Li.Na.2H/c1-3-29-21(27)9-11-25-18-6-4-5-7-19(18)26(22(25)28)14-15-12-16(23)13-20-17(15)8-10-24(20)2;1-22-8-6-15-13(10-14(21)11-18(15)22)12-24-17-5-3-2-4-16(17)23(20(24)27)9-7-19(25)26;1-2-17-11(15)7-8-14-10-6-4-3-5-9(10)13-12(14)16;1-13-4-3-8-9(11(14)15-2)5-7(12)6-10(8)13;1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9;1-12-3-2-9-7(6-13)4-8(11)5-10(9)12;1-2;;;;;/h4-8,10,12-13H,3,9,11,14H2,1-2H3;2-6,8,10-11H,7,9,12H2,1H3,(H,25,26);3-6H,2,7-8H2,1H3,(H,13,16);3-6H,1-2H3;2-5,12H,1H3;2-5,13H,6H2,1H3;1H3;;;;;/q;;;;;;;;2*+1;2*-1
InChIKeyHZHKSUDMSXXWJL-UHFFFAOYSA-N
MW2065.87 g/mol
LogP11.70
Rot. Bonds18

About CID 161310765

CID 161310765 (PubChem CID 161310765) has the molecular formula C86H87BBr5ILiN11NaO14 and a molecular weight of 2065.87 g/mol.

Molecular Properties

Compound NameCID 161310765
PubChem CID161310765
Molecular FormulaC86H87BBr5ILiN11NaO14
Molecular Weight2065.87 g/mol
Exact Mass2060.15
IUPAC Name—
SMILESCCOC(=O)CCn1c(=O)[nH]c2ccccc21.CCOC(=O)CCn1c(=O)n(Cc2cc(Br)cc3c2ccn3C)c2ccccc21.CI.COC(=O)c1cc(Br)cc2[nH]ccc12.COC(=O)c1cc(Br)cc2c1ccn2C.Cn1ccc2c(CO)cc(Br)cc21.Cn1ccc2c(Cn3c(=O)n(CCC(=O)O)c4ccccc43)cc(Br)cc21.[B].[H-].[H-].[Li+].[Na+]
InChIInChI=1S/C22H22BrN3O3.C20H18BrN3O3.C12H14N2O3.C11H10BrNO2.C10H8BrNO2.C10H10BrNO.CH3I.B.Li.Na.2H/c1-3-29-21(27)9-11-25-18-6-4-5-7-19(18)26(22(25)28)14-15-12-16(23)13-20-17(15)8-10-24(20)2;1-22-8-6-15-13(10-14(21)11-18(15)22)12-24-17-5-3-2-4-16(17)23(20(24)27)9-7-19(25)26;1-2-17-11(15)7-8-14-10-6-4-3-5-9(10)13-12(14)16;1-13-4-3-8-9(11(14)15-2)5-7(12)6-10(8)13;1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9;1-12-3-2-9-7(6-13)4-8(11)5-10(9)12;1-2;;;;;/h4-8,10,12-13H,3,9,11,14H2,1-2H3;2-6,8,10-11H,7,9,12H2,1H3,(H,25,26);3-6H,2,7-8H2,1H3,(H,13,16);3-6H,1-2H3;2-5,12H,1H3;2-5,13H,6H2,1H3;1H3;;;;;/q;;;;;;;;2*+1;2*-1
InChIKeyHZHKSUDMSXXWJL-UHFFFAOYSA-N
XLogP11.70
TPSA289.89 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002065.87
LogP ≤ 511.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161310765?
The IUPAC name of CID 161310765 (CID 161310765) is not available.
What is the SMILES notation for CID 161310765?
The canonical SMILES for CID 161310765 is CCOC(=O)CCn1c(=O)[nH]c2ccccc21.CCOC(=O)CCn1c(=O)n(Cc2cc(Br)cc3c2ccn3C)c2ccccc21.CI.COC(=O)c1cc(Br)cc2[nH]ccc12.COC(=O)c1cc(Br)cc2c1ccn2C.Cn1ccc2c(CO)cc(Br)cc21.Cn1ccc2c(Cn3c(=O)n(CCC(=O)O)c4ccccc43)cc(Br)cc21.[B].[H-].[H-].[Li+].[Na+].
What is the InChIKey of CID 161310765?
The InChIKey is HZHKSUDMSXXWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3.C20H18BrN3O3.C12H14N2O3.C11H10BrNO2.C10H8BrNO2.C10H10BrNO.CH3I.B.Li.Na.2H/c1-3-29-21(27)9-11-25-18-6-4-5-7-19(18)26(22(25)28)14-15-12-16(23)13-20-17(15)8-10-24(20)2;1-22-8-6-15-13(10-14(21)11-18(15)22)12-24-17-5-3-2-4-16(17)23(20(24)27)9-7-19(25)26;1-2-17-11(15)7-8-14-10-6-4-3-5-9(10)13-12(14)16;1-13-4-3-8-9(11(14)15-2)5-7(12)6-10(8)13;1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9;1-12-3-2-9-7(6-13)4-8(11)5-10(9)12;1-2;;;;;/h4-8,10,12-13H,3,9,11,14H2,1-2H3;2-6,8,10-11H,7,9,12H2,1H3,(H,25,26);3-6H,2,7-8H2,1H3,(H,13,16);3-6H,1-2H3;2-5,12H,1H3;2-5,13H,6H2,1H3;1H3;;;;;/q;;;;;;;;2*+1;2*-1.
What are the key properties of CID 161310765?
CID 161310765 has a molecular weight of 2065.87 g/mol, XLogP of 11.70, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161310765 is sourced from PubChem (CID 161310765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).