CID 160736849

C91H96B3Br2Cl5CuIN18O11S — CID 160736849

IUPAC—
SMILESCC(=O)Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C)cn1.CC(=O)Nc1cc(-n2cc(-c3cccc(N)n3)c(-c3ccccc3Cl)n2)c(C)cn1.CC(=O)Nc1cc(-n2cc(Br)c(-c3ccccc3Cl)n2)c(C)cn1.CC(=O)O.CC(=O)O.CC1(C)OB(c2ccn[nH]2)OC1(C)C.Clc1ccccc1-c1[nH]ncc1Br.Clc1ccccc1-c1ccn[nH]1.Clc1ccccc1I.[B]=NS.[Cu]
InChIInChI=1S/C22H19ClN6O.C17H14BrClN4O.C15H22BNO3.C9H15BN2O2.C9H6BrClN2.C9H7ClN2.C6H4ClI.2C2H4O2.BHNS.Cu/c1-13-11-25-21(26-14(2)30)10-19(13)29-12-16(18-8-5-9-20(24)27-18)22(28-29)15-6-3-4-7-17(15)23;1-10-8-20-16(21-11(2)24)7-15(10)23-9-13(18)17(22-23)12-5-3-4-6-14(12)19;1-10-9-17-12(7-11(2)18)8-13(10)16-19-14(3,4)15(5,6)20-16;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;10-7-5-12-13-9(7)6-3-1-2-4-8(6)11;10-8-4-2-1-3-7(8)9-5-6-11-12-9;7-5-3-1-2-4-6(5)8;2*1-2(3)4;1-2-3;/h3-12H,1-2H3,(H2,24,27)(H,25,26,30);3-9H,1-2H3,(H,20,21,24);8-9H,7H2,1-6H3;5-6H,1-4H3,(H,11,12);1-5H,(H,12,13);1-6H,(H,11,12);1-4H;2*1H3,(H,3,4);3H;
InChIKeyDXEKMPOCZDHKBL-UHFFFAOYSA-N
MW2209.91 g/mol
LogP21.18
Rot. Bonds13

About CID 160736849

CID 160736849 (PubChem CID 160736849) has the molecular formula C91H96B3Br2Cl5CuIN18O11S and a molecular weight of 2209.91 g/mol.

Molecular Properties

Compound NameCID 160736849
PubChem CID160736849
Molecular FormulaC91H96B3Br2Cl5CuIN18O11S
Molecular Weight2209.91 g/mol
Exact Mass2204.27
IUPAC Name—
SMILESCC(=O)Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C)cn1.CC(=O)Nc1cc(-n2cc(-c3cccc(N)n3)c(-c3ccccc3Cl)n2)c(C)cn1.CC(=O)Nc1cc(-n2cc(Br)c(-c3ccccc3Cl)n2)c(C)cn1.CC(=O)O.CC(=O)O.CC1(C)OB(c2ccn[nH]2)OC1(C)C.Clc1ccccc1-c1[nH]ncc1Br.Clc1ccccc1-c1ccn[nH]1.Clc1ccccc1I.[B]=NS.[Cu]
InChIInChI=1S/C22H19ClN6O.C17H14BrClN4O.C15H22BNO3.C9H15BN2O2.C9H6BrClN2.C9H7ClN2.C6H4ClI.2C2H4O2.BHNS.Cu/c1-13-11-25-21(26-14(2)30)10-19(13)29-12-16(18-8-5-9-20(24)27-18)22(28-29)15-6-3-4-7-17(15)23;1-10-8-20-16(21-11(2)24)7-15(10)23-9-13(18)17(22-23)12-5-3-4-6-14(12)19;1-10-9-17-12(7-11(2)18)8-13(10)16-19-14(3,4)15(5,6)20-16;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;10-7-5-12-13-9(7)6-3-1-2-4-8(6)11;10-8-4-2-1-3-7(8)9-5-6-11-12-9;7-5-3-1-2-4-6(5)8;2*1-2(3)4;1-2-3;/h3-12H,1-2H3,(H2,24,27)(H,25,26,30);3-9H,1-2H3,(H,20,21,24);8-9H,7H2,1-6H3;5-6H,1-4H3,(H,11,12);1-5H,(H,12,13);1-6H,(H,11,12);1-4H;2*1H3,(H,3,4);3H;
InChIKeyDXEKMPOCZDHKBL-UHFFFAOYSA-N
XLogP21.18
TPSA398.41 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002209.91
LogP ≤ 521.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160736849?
The IUPAC name of CID 160736849 (CID 160736849) is not available.
What is the SMILES notation for CID 160736849?
The canonical SMILES for CID 160736849 is CC(=O)Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C)cn1.CC(=O)Nc1cc(-n2cc(-c3cccc(N)n3)c(-c3ccccc3Cl)n2)c(C)cn1.CC(=O)Nc1cc(-n2cc(Br)c(-c3ccccc3Cl)n2)c(C)cn1.CC(=O)O.CC(=O)O.CC1(C)OB(c2ccn[nH]2)OC1(C)C.Clc1ccccc1-c1[nH]ncc1Br.Clc1ccccc1-c1ccn[nH]1.Clc1ccccc1I.[B]=NS.[Cu].
What is the InChIKey of CID 160736849?
The InChIKey is DXEKMPOCZDHKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O.C17H14BrClN4O.C15H22BNO3.C9H15BN2O2.C9H6BrClN2.C9H7ClN2.C6H4ClI.2C2H4O2.BHNS.Cu/c1-13-11-25-21(26-14(2)30)10-19(13)29-12-16(18-8-5-9-20(24)27-18)22(28-29)15-6-3-4-7-17(15)23;1-10-8-20-16(21-11(2)24)7-15(10)23-9-13(18)17(22-23)12-5-3-4-6-14(12)19;1-10-9-17-12(7-11(2)18)8-13(10)16-19-14(3,4)15(5,6)20-16;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;10-7-5-12-13-9(7)6-3-1-2-4-8(6)11;10-8-4-2-1-3-7(8)9-5-6-11-12-9;7-5-3-1-2-4-6(5)8;2*1-2(3)4;1-2-3;/h3-12H,1-2H3,(H2,24,27)(H,25,26,30);3-9H,1-2H3,(H,20,21,24);8-9H,7H2,1-6H3;5-6H,1-4H3,(H,11,12);1-5H,(H,12,13);1-6H,(H,11,12);1-4H;2*1H3,(H,3,4);3H;.
What are the key properties of CID 160736849?
CID 160736849 has a molecular weight of 2209.91 g/mol, XLogP of 21.18, 13 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160736849 is sourced from PubChem (CID 160736849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).