CID 165000060

C117H111B18Br4ClK2N22O17S3-2 — CID 165000060

IUPAC—
SMILESBrc1cnc2cn[nH]c2c1.C.C.C#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#C[CH2-].CC(=O)Nc1cc(Br)cnc1C.CC(=O)n1ncc2ncc(Br)cc21.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.CO.Cc1ncc(Br)cc1N.O=C(Cl)OC1CCOCC1.O=C(Nc1nc2ccc(-c3cnc4cn[nH]c4c3)cc2s1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4cnn(C(=O)OC5CCOCC5)c4c3)cc2s1)C1CC1.O=CO[O-].[B]B([B])B([B][B-])B(B([B])[B])B(B([B])[B])B([B])[B].[H-].[K+].[K+]
InChIInChI=1S/C23H21N5O4S.C17H21BN2O3S.C17H13N5OS.C11H4.C11H3.C8H6BrN3O.C8H9BrN2O.C6H4BrN3.C6H7BrN2.C6H9ClO3.CH2O3.CH4O.2CH4.B17.2K.H/c29-21(13-1-2-13)27-22-26-17-4-3-14(10-20(17)33-22)15-9-19-18(24-11-15)12-25-28(19)23(30)32-16-5-7-31-8-6-16;1-16(2)17(3,4)23-18(22-16)11-7-8-12-13(9-11)24-15(19-12)20-14(21)10-5-6-10;23-16(9-1-2-9)21-17-20-12-4-3-10(6-15(12)24-17)11-5-13-14(18-7-11)8-19-22-13;2*1-3-5-7-9-11-10-8-6-4-2;1-5(13)12-8-2-6(9)3-10-7(8)4-11-12;1-5-8(11-6(2)12)3-7(9)4-10-5;7-4-1-5-6(8-2-4)3-9-10-5;1-4-6(8)2-5(7)3-9-4;7-6(8)10-5-1-3-9-4-2-5;2-1-4-3;1-2;;;1-10-15(11(2)3)17(14(8)9)16(12(4)5)13(6)7;;;/h3-4,9-13,16H,1-2,5-8H2,(H,26,27,29);7-10H,5-6H2,1-4H3,(H,19,20,21);3-9H,1-2H2,(H,19,22)(H,20,21,23);1H,2H3;1H,2H2;2-4H,1H3;3-4H,1-2H3,(H,11,12);1-3H,(H,9,10);2-3H,8H2,1H3;5H,1-4H2;1,3H;2H,1H3;2*1H4;;;;/q;;;;-1;;;;;;;;;;-1;2*+1;-1/p-1
InChIKeyCEBAWCHPHGCEQU-UHFFFAOYSA-M
MW2821.39 g/mol
LogP7.79
Rot. Bonds20

About CID 165000060

CID 165000060 (PubChem CID 165000060) has the molecular formula C117H111B18Br4ClK2N22O17S3-2 and a molecular weight of 2821.39 g/mol.

Molecular Properties

Compound NameCID 165000060
PubChem CID165000060
Molecular FormulaC117H111B18Br4ClK2N22O17S3-2
Molecular Weight2821.39 g/mol
Exact Mass2818.50
IUPAC Name—
SMILESBrc1cnc2cn[nH]c2c1.C.C.C#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#C[CH2-].CC(=O)Nc1cc(Br)cnc1C.CC(=O)n1ncc2ncc(Br)cc21.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.CO.Cc1ncc(Br)cc1N.O=C(Cl)OC1CCOCC1.O=C(Nc1nc2ccc(-c3cnc4cn[nH]c4c3)cc2s1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4cnn(C(=O)OC5CCOCC5)c4c3)cc2s1)C1CC1.O=CO[O-].[B]B([B])B([B][B-])B(B([B])[B])B(B([B])[B])B([B])[B].[H-].[K+].[K+]
InChIInChI=1S/C23H21N5O4S.C17H21BN2O3S.C17H13N5OS.C11H4.C11H3.C8H6BrN3O.C8H9BrN2O.C6H4BrN3.C6H7BrN2.C6H9ClO3.CH2O3.CH4O.2CH4.B17.2K.H/c29-21(13-1-2-13)27-22-26-17-4-3-14(10-20(17)33-22)15-9-19-18(24-11-15)12-25-28(19)23(30)32-16-5-7-31-8-6-16;1-16(2)17(3,4)23-18(22-16)11-7-8-12-13(9-11)24-15(19-12)20-14(21)10-5-6-10;23-16(9-1-2-9)21-17-20-12-4-3-10(6-15(12)24-17)11-5-13-14(18-7-11)8-19-22-13;2*1-3-5-7-9-11-10-8-6-4-2;1-5(13)12-8-2-6(9)3-10-7(8)4-11-12;1-5-8(11-6(2)12)3-7(9)4-10-5;7-4-1-5-6(8-2-4)3-9-10-5;1-4-6(8)2-5(7)3-9-4;7-6(8)10-5-1-3-9-4-2-5;2-1-4-3;1-2;;;1-10-15(11(2)3)17(14(8)9)16(12(4)5)13(6)7;;;/h3-4,9-13,16H,1-2,5-8H2,(H,26,27,29);7-10H,5-6H2,1-4H3,(H,19,20,21);3-9H,1-2H2,(H,19,22)(H,20,21,23);1H,2H3;1H,2H2;2-4H,1H3;3-4H,1-2H3,(H,11,12);1-3H,(H,9,10);2-3H,8H2,1H3;5H,1-4H2;1,3H;2H,1H3;2*1H4;;;;/q;;;;-1;;;;;;;;;;-1;2*+1;-1/p-1
InChIKeyCEBAWCHPHGCEQU-UHFFFAOYSA-M
XLogP7.79
TPSA527.61 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds20
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002821.39
LogP ≤ 57.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165000060?
The IUPAC name of CID 165000060 (CID 165000060) is not available.
What is the SMILES notation for CID 165000060?
The canonical SMILES for CID 165000060 is Brc1cnc2cn[nH]c2c1.C.C.C#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#C[CH2-].CC(=O)Nc1cc(Br)cnc1C.CC(=O)n1ncc2ncc(Br)cc21.CC1(C)OB(c2ccc3nc(NC(=O)C4CC4)sc3c2)OC1(C)C.CO.Cc1ncc(Br)cc1N.O=C(Cl)OC1CCOCC1.O=C(Nc1nc2ccc(-c3cnc4cn[nH]c4c3)cc2s1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4cnn(C(=O)OC5CCOCC5)c4c3)cc2s1)C1CC1.O=CO[O-].[B]B([B])B([B][B-])B(B([B])[B])B(B([B])[B])B([B])[B].[H-].[K+].[K+].
What is the InChIKey of CID 165000060?
The InChIKey is CEBAWCHPHGCEQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21N5O4S.C17H21BN2O3S.C17H13N5OS.C11H4.C11H3.C8H6BrN3O.C8H9BrN2O.C6H4BrN3.C6H7BrN2.C6H9ClO3.CH2O3.CH4O.2CH4.B17.2K.H/c29-21(13-1-2-13)27-22-26-17-4-3-14(10-20(17)33-22)15-9-19-18(24-11-15)12-25-28(19)23(30)32-16-5-7-31-8-6-16;1-16(2)17(3,4)23-18(22-16)11-7-8-12-13(9-11)24-15(19-12)20-14(21)10-5-6-10;23-16(9-1-2-9)21-17-20-12-4-3-10(6-15(12)24-17)11-5-13-14(18-7-11)8-19-22-13;2*1-3-5-7-9-11-10-8-6-4-2;1-5(13)12-8-2-6(9)3-10-7(8)4-11-12;1-5-8(11-6(2)12)3-7(9)4-10-5;7-4-1-5-6(8-2-4)3-9-10-5;1-4-6(8)2-5(7)3-9-4;7-6(8)10-5-1-3-9-4-2-5;2-1-4-3;1-2;;;1-10-15(11(2)3)17(14(8)9)16(12(4)5)13(6)7;;;/h3-4,9-13,16H,1-2,5-8H2,(H,26,27,29);7-10H,5-6H2,1-4H3,(H,19,20,21);3-9H,1-2H2,(H,19,22)(H,20,21,23);1H,2H3;1H,2H2;2-4H,1H3;3-4H,1-2H3,(H,11,12);1-3H,(H,9,10);2-3H,8H2,1H3;5H,1-4H2;1,3H;2H,1H3;2*1H4;;;;/q;;;;-1;;;;;;;;;;-1;2*+1;-1/p-1.
What are the key properties of CID 165000060?
CID 165000060 has a molecular weight of 2821.39 g/mol, XLogP of 7.79, 20 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165000060 is sourced from PubChem (CID 165000060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).