CID 159234941

C114H144BBr5Cl7Cu2N32O18S4 — CID 159234941

IUPAC—
SMILESCOc1cc(CO)c(-c2cn3cc(Br)c(N4CCCCC4)nc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(Br)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(Br)c(N4CCNCC4)nc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl.COc1cc(CO)c(C(=O)CBr)cc1Cl.Cl.NCCN.Nc1ncc(Br)c(N2CCCCC2)n1.Nc1nccc(N2CCCCC2)n1.O=S(=O)(Cl)C1CC1.O=[Cu].[B]=NS.[Cu]
InChIInChI=1S/C23H30ClN7O4S.C21H23BrClN5O4S.C19H20BrClN4O2.C18H19BrClN5O2.C10H10BrClO3.C9H13BrN4.C9H14N4.C3H5ClO2S.C2H8N2.BHNS.ClH.2Cu.O/c1-35-21-10-15(14-32)17(11-18(21)24)19-12-30-13-20(26-5-4-25)22(28-23(30)27-19)29-6-8-31(9-7-29)36(33,34)16-2-3-16;1-32-19-8-13(12-29)15(9-17(19)23)18-11-27-10-16(22)20(25-21(27)24-18)26-4-6-28(7-5-26)33(30,31)14-2-3-14;1-27-17-7-12(11-26)13(8-15(17)21)16-10-25-9-14(20)18(23-19(25)22-16)24-5-3-2-4-6-24;1-27-16-6-11(10-26)12(7-14(16)20)15-9-25-8-13(19)17(23-18(25)22-15)24-4-2-21-3-5-24;1-15-10-2-6(5-13)7(3-8(10)12)9(14)4-11;10-7-6-12-9(11)13-8(7)14-4-2-1-3-5-14;10-9-11-5-4-8(12-9)13-6-2-1-3-7-13;4-7(5,6)3-1-2-3;3-1-2-4;1-2-3;;;;/h10-13,16,26,32H,2-9,14,25H2,1H3;8-11,14,29H,2-7,12H2,1H3;7-10,26H,2-6,11H2,1H3;6-9,21,26H,2-5,10H2,1H3;2-3,13H,4-5H2,1H3;6H,1-5H2,(H2,11,12,13);4-5H,1-3,6-7H2,(H2,10,11,12);3H,1-2H2;1-4H2;3H;1H;;;
InChIKeyFFJISSQITWBVLW-UHFFFAOYSA-N
MW3164.47 g/mol
LogP16.87
Rot. Bonds31

About CID 159234941

CID 159234941 (PubChem CID 159234941) has the molecular formula C114H144BBr5Cl7Cu2N32O18S4 and a molecular weight of 3164.47 g/mol.

Molecular Properties

Compound NameCID 159234941
PubChem CID159234941
Molecular FormulaC114H144BBr5Cl7Cu2N32O18S4
Molecular Weight3164.47 g/mol
Exact Mass3153.26
IUPAC Name—
SMILESCOc1cc(CO)c(-c2cn3cc(Br)c(N4CCCCC4)nc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(Br)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(Br)c(N4CCNCC4)nc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl.COc1cc(CO)c(C(=O)CBr)cc1Cl.Cl.NCCN.Nc1ncc(Br)c(N2CCCCC2)n1.Nc1nccc(N2CCCCC2)n1.O=S(=O)(Cl)C1CC1.O=[Cu].[B]=NS.[Cu]
InChIInChI=1S/C23H30ClN7O4S.C21H23BrClN5O4S.C19H20BrClN4O2.C18H19BrClN5O2.C10H10BrClO3.C9H13BrN4.C9H14N4.C3H5ClO2S.C2H8N2.BHNS.ClH.2Cu.O/c1-35-21-10-15(14-32)17(11-18(21)24)19-12-30-13-20(26-5-4-25)22(28-23(30)27-19)29-6-8-31(9-7-29)36(33,34)16-2-3-16;1-32-19-8-13(12-29)15(9-17(19)23)18-11-27-10-16(22)20(25-21(27)24-18)26-4-6-28(7-5-26)33(30,31)14-2-3-14;1-27-17-7-12(11-26)13(8-15(17)21)16-10-25-9-14(20)18(23-19(25)22-16)24-5-3-2-4-6-24;1-27-16-6-11(10-26)12(7-14(16)20)15-9-25-8-13(19)17(23-18(25)22-15)24-4-2-21-3-5-24;1-15-10-2-6(5-13)7(3-8(10)12)9(14)4-11;10-7-6-12-9(11)13-8(7)14-4-2-1-3-5-14;10-9-11-5-4-8(12-9)13-6-2-1-3-7-13;4-7(5,6)3-1-2-3;3-1-2-4;1-2-3;;;;/h10-13,16,26,32H,2-9,14,25H2,1H3;8-11,14,29H,2-7,12H2,1H3;7-10,26H,2-6,11H2,1H3;6-9,21,26H,2-5,10H2,1H3;2-3,13H,4-5H2,1H3;6H,1-5H2,(H2,11,12,13);4-5H,1-3,6-7H2,(H2,10,11,12);3H,1-2H2;1-4H2;3H;1H;;;
InChIKeyFFJISSQITWBVLW-UHFFFAOYSA-N
XLogP16.87
TPSA648.62 Ų
H-Bond Donors13
H-Bond Acceptors49
Rotatable Bonds31
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003164.47
LogP ≤ 516.87
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159234941?
The IUPAC name of CID 159234941 (CID 159234941) is not available.
What is the SMILES notation for CID 159234941?
The canonical SMILES for CID 159234941 is COc1cc(CO)c(-c2cn3cc(Br)c(N4CCCCC4)nc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(Br)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(Br)c(N4CCNCC4)nc3n2)cc1Cl.COc1cc(CO)c(-c2cn3cc(NCCN)c(N4CCN(S(=O)(=O)C5CC5)CC4)nc3n2)cc1Cl.COc1cc(CO)c(C(=O)CBr)cc1Cl.Cl.NCCN.Nc1ncc(Br)c(N2CCCCC2)n1.Nc1nccc(N2CCCCC2)n1.O=S(=O)(Cl)C1CC1.O=[Cu].[B]=NS.[Cu].
What is the InChIKey of CID 159234941?
The InChIKey is FFJISSQITWBVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O4S.C21H23BrClN5O4S.C19H20BrClN4O2.C18H19BrClN5O2.C10H10BrClO3.C9H13BrN4.C9H14N4.C3H5ClO2S.C2H8N2.BHNS.ClH.2Cu.O/c1-35-21-10-15(14-32)17(11-18(21)24)19-12-30-13-20(26-5-4-25)22(28-23(30)27-19)29-6-8-31(9-7-29)36(33,34)16-2-3-16;1-32-19-8-13(12-29)15(9-17(19)23)18-11-27-10-16(22)20(25-21(27)24-18)26-4-6-28(7-5-26)33(30,31)14-2-3-14;1-27-17-7-12(11-26)13(8-15(17)21)16-10-25-9-14(20)18(23-19(25)22-16)24-5-3-2-4-6-24;1-27-16-6-11(10-26)12(7-14(16)20)15-9-25-8-13(19)17(23-18(25)22-15)24-4-2-21-3-5-24;1-15-10-2-6(5-13)7(3-8(10)12)9(14)4-11;10-7-6-12-9(11)13-8(7)14-4-2-1-3-5-14;10-9-11-5-4-8(12-9)13-6-2-1-3-7-13;4-7(5,6)3-1-2-3;3-1-2-4;1-2-3;;;;/h10-13,16,26,32H,2-9,14,25H2,1H3;8-11,14,29H,2-7,12H2,1H3;7-10,26H,2-6,11H2,1H3;6-9,21,26H,2-5,10H2,1H3;2-3,13H,4-5H2,1H3;6H,1-5H2,(H2,11,12,13);4-5H,1-3,6-7H2,(H2,10,11,12);3H,1-2H2;1-4H2;3H;1H;;;.
What are the key properties of CID 159234941?
CID 159234941 has a molecular weight of 3164.47 g/mol, XLogP of 16.87, 31 rotatable bonds, 13 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159234941 is sourced from PubChem (CID 159234941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).