CID 159588642

C142H127B4Br6LiN22O16- — CID 159588642

IUPAC—
SMILESBrc1cncc(-c2cccnc2)c1.Brc1cncc(Br)c1.C=C(C)C(=O)NCCCN.C=C(C)C(=O)NCCCNC(=O)c1cc(-c2cncc(-c3cccnc3)c2)cc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cc(-c2cncc(-c3cccnc3)c2)cc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cc(Br)cc(Br)c1.O=C(O)c1cc(-c2cncc(-c3cccnc3)c2)cc(-c2cncc(-c3cccnc3)c2)c1.OB(O)c1ccccc1CBr.OB(O)c1cncc(-c2cccnc2)c1.OO[B]c1cccnc1.[BH3-]C.[Li+].[OH-]
InChIInChI=1S/C34H30N6O2.C28H20N4O2.C27H18N4O2.C10H9BN2O2.C10H7BrN2.C8H6Br2O2.C7H8BBrO2.C7H14N2O.C5H5BNO2.C5H3Br2N.CH6B.Li.H2O/c1-23(2)33(41)39-10-5-11-40-34(42)28-13-26(31-15-29(19-37-21-31)24-6-3-8-35-17-24)12-27(14-28)32-16-30(20-38-22-32)25-7-4-9-36-18-25;1-34-28(33)23-9-21(26-11-24(15-31-17-26)19-4-2-6-29-13-19)8-22(10-23)27-12-25(16-32-18-27)20-5-3-7-30-14-20;32-27(33)22-8-20(25-10-23(14-30-16-25)18-3-1-5-28-12-18)7-21(9-22)26-11-24(15-31-17-26)19-4-2-6-29-13-19;14-11(15)10-4-9(6-13-7-10)8-2-1-3-12-5-8;11-10-4-9(6-13-7-10)8-2-1-3-12-5-8;1-12-8(11)5-2-6(9)4-7(10)3-5;9-5-6-3-1-2-4-7(6)8(10)11;1-6(2)7(10)9-5-3-4-8;8-9-6-5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4;1-2;;/h3-4,6-9,12-22H,1,5,10-11H2,2H3,(H,39,41)(H,40,42);2-18H,1H3;1-17H,(H,32,33);1-7,14-15H;1-7H;2-4H,1H3;1-4,10-11H,5H2;1,3-5,8H2,2H3,(H,9,10);1-4,8H;1-3H;1-2H3;;1H2/q;;;;;;;;;;-1;+1;/p-1
InChIKeyKPFSDELJEVAVKL-UHFFFAOYSA-M
MW2927.33 g/mol
LogP21.77
Rot. Bonds32

About CID 159588642

CID 159588642 (PubChem CID 159588642) has the molecular formula C142H127B4Br6LiN22O16- and a molecular weight of 2927.33 g/mol.

Molecular Properties

Compound NameCID 159588642
PubChem CID159588642
Molecular FormulaC142H127B4Br6LiN22O16-
Molecular Weight2927.33 g/mol
Exact Mass2920.54
IUPAC Name—
SMILESBrc1cncc(-c2cccnc2)c1.Brc1cncc(Br)c1.C=C(C)C(=O)NCCCN.C=C(C)C(=O)NCCCNC(=O)c1cc(-c2cncc(-c3cccnc3)c2)cc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cc(-c2cncc(-c3cccnc3)c2)cc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cc(Br)cc(Br)c1.O=C(O)c1cc(-c2cncc(-c3cccnc3)c2)cc(-c2cncc(-c3cccnc3)c2)c1.OB(O)c1ccccc1CBr.OB(O)c1cncc(-c2cccnc2)c1.OO[B]c1cccnc1.[BH3-]C.[Li+].[OH-]
InChIInChI=1S/C34H30N6O2.C28H20N4O2.C27H18N4O2.C10H9BN2O2.C10H7BrN2.C8H6Br2O2.C7H8BBrO2.C7H14N2O.C5H5BNO2.C5H3Br2N.CH6B.Li.H2O/c1-23(2)33(41)39-10-5-11-40-34(42)28-13-26(31-15-29(19-37-21-31)24-6-3-8-35-17-24)12-27(14-28)32-16-30(20-38-22-32)25-7-4-9-36-18-25;1-34-28(33)23-9-21(26-11-24(15-31-17-26)19-4-2-6-29-13-19)8-22(10-23)27-12-25(16-32-18-27)20-5-3-7-30-14-20;32-27(33)22-8-20(25-10-23(14-30-16-25)18-3-1-5-28-12-18)7-21(9-22)26-11-24(15-31-17-26)19-4-2-6-29-13-19;14-11(15)10-4-9(6-13-7-10)8-2-1-3-12-5-8;11-10-4-9(6-13-7-10)8-2-1-3-12-5-8;1-12-8(11)5-2-6(9)4-7(10)3-5;9-5-6-3-1-2-4-7(6)8(10)11;1-6(2)7(10)9-5-3-4-8;8-9-6-5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4;1-2;;/h3-4,6-9,12-22H,1,5,10-11H2,2H3,(H,39,41)(H,40,42);2-18H,1H3;1-17H,(H,32,33);1-7,14-15H;1-7H;2-4H,1H3;1-4,10-11H,5H2;1,3-5,8H2,2H3,(H,9,10);1-4,8H;1-3H;1-2H3;;1H2/q;;;;;;;;;;-1;+1;/p-1
InChIKeyKPFSDELJEVAVKL-UHFFFAOYSA-M
XLogP21.77
TPSA575.62 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds32
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002927.33
LogP ≤ 521.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 159588642 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 158065009
CID 158065009
CID 158520352
CID 158520352
CID 158794091
CID 158794091
CID 158841574
CID 158841574
CID 159299498
CID 159299498
CID 159318203
CID 159318203
CID 159953798
CID 159953798
CID 160022903
CID 160022903
CID 160070109
CID 160070109
CID 160078084
CID 160078084
CID 160292959
CID 160292959
CID 160406104
CID 160406104

Frequently Asked Questions

What is the IUPAC name of CID 159588642?
The IUPAC name of CID 159588642 (CID 159588642) is not available.
What is the SMILES notation for CID 159588642?
The canonical SMILES for CID 159588642 is Brc1cncc(-c2cccnc2)c1.Brc1cncc(Br)c1.C=C(C)C(=O)NCCCN.C=C(C)C(=O)NCCCNC(=O)c1cc(-c2cncc(-c3cccnc3)c2)cc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cc(-c2cncc(-c3cccnc3)c2)cc(-c2cncc(-c3cccnc3)c2)c1.COC(=O)c1cc(Br)cc(Br)c1.O=C(O)c1cc(-c2cncc(-c3cccnc3)c2)cc(-c2cncc(-c3cccnc3)c2)c1.OB(O)c1ccccc1CBr.OB(O)c1cncc(-c2cccnc2)c1.OO[B]c1cccnc1.[BH3-]C.[Li+].[OH-].
What is the InChIKey of CID 159588642?
The InChIKey is KPFSDELJEVAVKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H30N6O2.C28H20N4O2.C27H18N4O2.C10H9BN2O2.C10H7BrN2.C8H6Br2O2.C7H8BBrO2.C7H14N2O.C5H5BNO2.C5H3Br2N.CH6B.Li.H2O/c1-23(2)33(41)39-10-5-11-40-34(42)28-13-26(31-15-29(19-37-21-31)24-6-3-8-35-17-24)12-27(14-28)32-16-30(20-38-22-32)25-7-4-9-36-18-25;1-34-28(33)23-9-21(26-11-24(15-31-17-26)19-4-2-6-29-13-19)8-22(10-23)27-12-25(16-32-18-27)20-5-3-7-30-14-20;32-27(33)22-8-20(25-10-23(14-30-16-25)18-3-1-5-28-12-18)7-21(9-22)26-11-24(15-31-17-26)19-4-2-6-29-13-19;14-11(15)10-4-9(6-13-7-10)8-2-1-3-12-5-8;11-10-4-9(6-13-7-10)8-2-1-3-12-5-8;1-12-8(11)5-2-6(9)4-7(10)3-5;9-5-6-3-1-2-4-7(6)8(10)11;1-6(2)7(10)9-5-3-4-8;8-9-6-5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4;1-2;;/h3-4,6-9,12-22H,1,5,10-11H2,2H3,(H,39,41)(H,40,42);2-18H,1H3;1-17H,(H,32,33);1-7,14-15H;1-7H;2-4H,1H3;1-4,10-11H,5H2;1,3-5,8H2,2H3,(H,9,10);1-4,8H;1-3H;1-2H3;;1H2/q;;;;;;;;;;-1;+1;/p-1.
What are the key properties of CID 159588642?
CID 159588642 has a molecular weight of 2927.33 g/mol, XLogP of 21.77, 32 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159588642 is sourced from PubChem (CID 159588642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).