CID 158096930

C117H130LiN31O11 — CID 158096930

IUPAC—
SMILESC.C.C.C.C.C.COC(=O)c1cccc(N=C(N)N)c1.COC(=O)c1cccc(Nc2nccc(-c3c(C)nc4ccccn34)n2)c1.Cc1nc2ccccn2c1-c1ccnc(Nc2cccc(C(=O)NO)c2)n1.Cc1nc2ccccn2c1-c1ccnc(Nc2cccc(C(=O)Nc3ccccc3N)c2)n1.Cc1nc2ccccn2c1-c1ccnc(Nc2cccc(C(=O)O)c2)n1.Cc1nc2ccccn2c1C(=O)/C=C/N(C)C.Nc1ccccc1N.[2H][2H].[Li+].[OH-]
InChIInChI=1S/C25H21N7O.C20H17N5O2.C19H16N6O2.C19H15N5O2.C13H15N3O.C9H11N3O2.C6H8N2.6CH4.Li.H2O.H2/c1-16-23(32-14-5-4-11-22(32)28-16)21-12-13-27-25(31-21)29-18-8-6-7-17(15-18)24(33)30-20-10-3-2-9-19(20)26;1-13-18(25-11-4-3-8-17(25)22-13)16-9-10-21-20(24-16)23-15-7-5-6-14(12-15)19(26)27-2;1-12-17(25-10-3-2-7-16(25)21-12)15-8-9-20-19(23-15)22-14-6-4-5-13(11-14)18(26)24-27;1-12-17(24-10-3-2-7-16(24)21-12)15-8-9-20-19(23-15)22-14-6-4-5-13(11-14)18(25)26;1-10-13(11(17)7-9-15(2)3)16-8-5-4-6-12(16)14-10;1-14-8(13)6-3-2-4-7(5-6)12-9(10)11;7-5-3-1-2-4-6(5)8;;;;;;;;;/h2-15H,26H2,1H3,(H,30,33)(H,27,29,31);3-12H,1-2H3,(H,21,23,24);2-11,27H,1H3,(H,24,26)(H,20,22,23);2-11H,1H3,(H,25,26)(H,20,22,23);4-9H,1-3H3;2-5H,1H3,(H4,10,11,12);1-4H,7-8H2;6*1H4;;1H2;1H/q;;;;;;;;;;;;;+1;;/p-1/b;;;;9-7+;;;;;;;;;;;/i;;;;;;;;;;;;;;;1+1D
InChIKeyFOTXXCMZORTMLK-HHJZDTGZSA-M
MW2155.49 g/mol
LogP18.83
Rot. Bonds22

About CID 158096930

CID 158096930 (PubChem CID 158096930) has the molecular formula C117H130LiN31O11 and a molecular weight of 2155.49 g/mol.

Molecular Properties

Compound NameCID 158096930
PubChem CID158096930
Molecular FormulaC117H130LiN31O11
Molecular Weight2155.49 g/mol
Exact Mass2154.09
IUPAC Name—
SMILESC.C.C.C.C.C.COC(=O)c1cccc(N=C(N)N)c1.COC(=O)c1cccc(Nc2nccc(-c3c(C)nc4ccccn34)n2)c1.Cc1nc2ccccn2c1-c1ccnc(Nc2cccc(C(=O)NO)c2)n1.Cc1nc2ccccn2c1-c1ccnc(Nc2cccc(C(=O)Nc3ccccc3N)c2)n1.Cc1nc2ccccn2c1-c1ccnc(Nc2cccc(C(=O)O)c2)n1.Cc1nc2ccccn2c1C(=O)/C=C/N(C)C.Nc1ccccc1N.[2H][2H].[Li+].[OH-]
InChIInChI=1S/C25H21N7O.C20H17N5O2.C19H16N6O2.C19H15N5O2.C13H15N3O.C9H11N3O2.C6H8N2.6CH4.Li.H2O.H2/c1-16-23(32-14-5-4-11-22(32)28-16)21-12-13-27-25(31-21)29-18-8-6-7-17(15-18)24(33)30-20-10-3-2-9-19(20)26;1-13-18(25-11-4-3-8-17(25)22-13)16-9-10-21-20(24-16)23-15-7-5-6-14(12-15)19(26)27-2;1-12-17(25-10-3-2-7-16(25)21-12)15-8-9-20-19(23-15)22-14-6-4-5-13(11-14)18(26)24-27;1-12-17(24-10-3-2-7-16(24)21-12)15-8-9-20-19(23-15)22-14-6-4-5-13(11-14)18(25)26;1-10-13(11(17)7-9-15(2)3)16-8-5-4-6-12(16)14-10;1-14-8(13)6-3-2-4-7(5-6)12-9(10)11;7-5-3-1-2-4-6(5)8;;;;;;;;;/h2-15H,26H2,1H3,(H,30,33)(H,27,29,31);3-12H,1-2H3,(H,21,23,24);2-11,27H,1H3,(H,24,26)(H,20,22,23);2-11H,1H3,(H,25,26)(H,20,22,23);4-9H,1-3H3;2-5H,1H3,(H4,10,11,12);1-4H,7-8H2;6*1H4;;1H2;1H/q;;;;;;;;;;;;;+1;;/p-1/b;;;;9-7+;;;;;;;;;;;/i;;;;;;;;;;;;;;;1+1D
InChIKeyFOTXXCMZORTMLK-HHJZDTGZSA-M
XLogP18.83
TPSA598.84 Ų
H-Bond Donors13
H-Bond Acceptors37
Rotatable Bonds22
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002155.49
LogP ≤ 518.83
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158096930?
The IUPAC name of CID 158096930 (CID 158096930) is not available.
What is the SMILES notation for CID 158096930?
The canonical SMILES for CID 158096930 is C.C.C.C.C.C.COC(=O)c1cccc(N=C(N)N)c1.COC(=O)c1cccc(Nc2nccc(-c3c(C)nc4ccccn34)n2)c1.Cc1nc2ccccn2c1-c1ccnc(Nc2cccc(C(=O)NO)c2)n1.Cc1nc2ccccn2c1-c1ccnc(Nc2cccc(C(=O)Nc3ccccc3N)c2)n1.Cc1nc2ccccn2c1-c1ccnc(Nc2cccc(C(=O)O)c2)n1.Cc1nc2ccccn2c1C(=O)/C=C/N(C)C.Nc1ccccc1N.[2H][2H].[Li+].[OH-].
What is the InChIKey of CID 158096930?
The InChIKey is FOTXXCMZORTMLK-HHJZDTGZSA-M. The full InChI is InChI=1S/C25H21N7O.C20H17N5O2.C19H16N6O2.C19H15N5O2.C13H15N3O.C9H11N3O2.C6H8N2.6CH4.Li.H2O.H2/c1-16-23(32-14-5-4-11-22(32)28-16)21-12-13-27-25(31-21)29-18-8-6-7-17(15-18)24(33)30-20-10-3-2-9-19(20)26;1-13-18(25-11-4-3-8-17(25)22-13)16-9-10-21-20(24-16)23-15-7-5-6-14(12-15)19(26)27-2;1-12-17(25-10-3-2-7-16(25)21-12)15-8-9-20-19(23-15)22-14-6-4-5-13(11-14)18(26)24-27;1-12-17(24-10-3-2-7-16(24)21-12)15-8-9-20-19(23-15)22-14-6-4-5-13(11-14)18(25)26;1-10-13(11(17)7-9-15(2)3)16-8-5-4-6-12(16)14-10;1-14-8(13)6-3-2-4-7(5-6)12-9(10)11;7-5-3-1-2-4-6(5)8;;;;;;;;;/h2-15H,26H2,1H3,(H,30,33)(H,27,29,31);3-12H,1-2H3,(H,21,23,24);2-11,27H,1H3,(H,24,26)(H,20,22,23);2-11H,1H3,(H,25,26)(H,20,22,23);4-9H,1-3H3;2-5H,1H3,(H4,10,11,12);1-4H,7-8H2;6*1H4;;1H2;1H/q;;;;;;;;;;;;;+1;;/p-1/b;;;;9-7+;;;;;;;;;;;/i;;;;;;;;;;;;;;;1+1D.
What are the key properties of CID 158096930?
CID 158096930 has a molecular weight of 2155.49 g/mol, XLogP of 18.83, 22 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158096930 is sourced from PubChem (CID 158096930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).