CID 159274599

C162H183B4Cl2LiN42O20 — CID 159274599

IUPAC—
SMILESC.C.C.C.C.C.C.CC(=O)C(Cl)C(C)=O.CC(=O)c1c(C)nc2ccccn12.COC(=O)c1ccc(N=C(N)N)cc1.COC(=O)c1ccc(N=C(N)N)cc1.COC(=O)c1ccc(Nc2nccc(-c3c(C)nc4ccccn34)n2)cc1.Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(C(=O)NO)cc2)n1.Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)n1.Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(C(=O)O)cc2)n1.Cc1nc2ccccn2c1C(=O)/C=C/N(C)C.Cl.NC(N)=Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccccc1N.Nc1ccccn1.[B][B].[B][B].[Li+].[OH-]
InChIInChI=1S/C25H21N7O.C20H17N5O2.C19H16N6O2.C19H15N5O2.C13H15N3O.C10H10N2O.2C9H11N3O2.C8H9N3O2.C7H7NO2.C6H8N2.C5H7ClO2.C5H6N2.7CH4.2B2.ClH.Li.H2O/c1-16-23(32-15-5-4-8-22(32)28-16)21-13-14-27-25(31-21)29-18-11-9-17(10-12-18)24(33)30-20-7-3-2-6-19(20)26;1-13-18(25-12-4-3-5-17(25)22-13)16-10-11-21-20(24-16)23-15-8-6-14(7-9-15)19(26)27-2;1-12-17(25-11-3-2-4-16(25)21-12)15-9-10-20-19(23-15)22-14-7-5-13(6-8-14)18(26)24-27;1-12-17(24-11-3-2-4-16(24)21-12)15-9-10-20-19(23-15)22-14-7-5-13(6-8-14)18(25)26;1-10-13(11(17)7-9-15(2)3)16-8-5-4-6-12(16)14-10;1-7-10(8(2)13)12-6-4-3-5-9(12)11-7;2*1-14-8(13)6-2-4-7(5-3-6)12-9(10)11;9-8(10)11-6-3-1-5(2-4-6)7(12)13;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8;1-3(7)5(6)4(2)8;6-5-3-1-2-4-7-5;;;;;;;;2*1-2;;;/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;3-6H,1-2H3;2*2-5H,1H3,(H4,10,11,12);1-4H,(H,12,13)(H4,9,10,11);1-4H,8H2,(H,9,10);1-4H,7-8H2;5H,1-2H3;1-4H,(H2,6,7);7*1H4;;;1H;;1H2/q;;;;;;;;;;;;;;;;;;;;;;;+1;/p-1/b;;;;9-7+;;;;;;;;;;;;;;;;;;;;
InChIKeyBHYFTPMLNFONQR-IVBVQWQJSA-M
MW3159.61 g/mol
LogP23.04
Rot. Bonds30

About CID 159274599

CID 159274599 (PubChem CID 159274599) has the molecular formula C162H183B4Cl2LiN42O20 and a molecular weight of 3159.61 g/mol.

Molecular Properties

Compound NameCID 159274599
PubChem CID159274599
Molecular FormulaC162H183B4Cl2LiN42O20
Molecular Weight3159.61 g/mol
Exact Mass3157.45
IUPAC Name—
SMILESC.C.C.C.C.C.C.CC(=O)C(Cl)C(C)=O.CC(=O)c1c(C)nc2ccccn12.COC(=O)c1ccc(N=C(N)N)cc1.COC(=O)c1ccc(N=C(N)N)cc1.COC(=O)c1ccc(Nc2nccc(-c3c(C)nc4ccccn34)n2)cc1.Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(C(=O)NO)cc2)n1.Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)n1.Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(C(=O)O)cc2)n1.Cc1nc2ccccn2c1C(=O)/C=C/N(C)C.Cl.NC(N)=Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccccc1N.Nc1ccccn1.[B][B].[B][B].[Li+].[OH-]
InChIInChI=1S/C25H21N7O.C20H17N5O2.C19H16N6O2.C19H15N5O2.C13H15N3O.C10H10N2O.2C9H11N3O2.C8H9N3O2.C7H7NO2.C6H8N2.C5H7ClO2.C5H6N2.7CH4.2B2.ClH.Li.H2O/c1-16-23(32-15-5-4-8-22(32)28-16)21-13-14-27-25(31-21)29-18-11-9-17(10-12-18)24(33)30-20-7-3-2-6-19(20)26;1-13-18(25-12-4-3-5-17(25)22-13)16-10-11-21-20(24-16)23-15-8-6-14(7-9-15)19(26)27-2;1-12-17(25-11-3-2-4-16(25)21-12)15-9-10-20-19(23-15)22-14-7-5-13(6-8-14)18(26)24-27;1-12-17(24-11-3-2-4-16(24)21-12)15-9-10-20-19(23-15)22-14-7-5-13(6-8-14)18(25)26;1-10-13(11(17)7-9-15(2)3)16-8-5-4-6-12(16)14-10;1-7-10(8(2)13)12-6-4-3-5-9(12)11-7;2*1-14-8(13)6-2-4-7(5-3-6)12-9(10)11;9-8(10)11-6-3-1-5(2-4-6)7(12)13;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8;1-3(7)5(6)4(2)8;6-5-3-1-2-4-7-5;;;;;;;;2*1-2;;;/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;3-6H,1-2H3;2*2-5H,1H3,(H4,10,11,12);1-4H,(H,12,13)(H4,9,10,11);1-4H,8H2,(H,9,10);1-4H,7-8H2;5H,1-2H3;1-4H,(H2,6,7);7*1H4;;;1H;;1H2/q;;;;;;;;;;;;;;;;;;;;;;;+1;/p-1/b;;;;9-7+;;;;;;;;;;;;;;;;;;;;
InChIKeyBHYFTPMLNFONQR-IVBVQWQJSA-M
XLogP23.04
TPSA961.98 Ų
H-Bond Donors21
H-Bond Acceptors51
Rotatable Bonds30
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003159.61
LogP ≤ 523.04
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159274599?
The IUPAC name of CID 159274599 (CID 159274599) is not available.
What is the SMILES notation for CID 159274599?
The canonical SMILES for CID 159274599 is C.C.C.C.C.C.C.CC(=O)C(Cl)C(C)=O.CC(=O)c1c(C)nc2ccccn12.COC(=O)c1ccc(N=C(N)N)cc1.COC(=O)c1ccc(N=C(N)N)cc1.COC(=O)c1ccc(Nc2nccc(-c3c(C)nc4ccccn34)n2)cc1.Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(C(=O)NO)cc2)n1.Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)n1.Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(C(=O)O)cc2)n1.Cc1nc2ccccn2c1C(=O)/C=C/N(C)C.Cl.NC(N)=Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccccc1N.Nc1ccccn1.[B][B].[B][B].[Li+].[OH-].
What is the InChIKey of CID 159274599?
The InChIKey is BHYFTPMLNFONQR-IVBVQWQJSA-M. The full InChI is InChI=1S/C25H21N7O.C20H17N5O2.C19H16N6O2.C19H15N5O2.C13H15N3O.C10H10N2O.2C9H11N3O2.C8H9N3O2.C7H7NO2.C6H8N2.C5H7ClO2.C5H6N2.7CH4.2B2.ClH.Li.H2O/c1-16-23(32-15-5-4-8-22(32)28-16)21-13-14-27-25(31-21)29-18-11-9-17(10-12-18)24(33)30-20-7-3-2-6-19(20)26;1-13-18(25-12-4-3-5-17(25)22-13)16-10-11-21-20(24-16)23-15-8-6-14(7-9-15)19(26)27-2;1-12-17(25-11-3-2-4-16(25)21-12)15-9-10-20-19(23-15)22-14-7-5-13(6-8-14)18(26)24-27;1-12-17(24-11-3-2-4-16(24)21-12)15-9-10-20-19(23-15)22-14-7-5-13(6-8-14)18(25)26;1-10-13(11(17)7-9-15(2)3)16-8-5-4-6-12(16)14-10;1-7-10(8(2)13)12-6-4-3-5-9(12)11-7;2*1-14-8(13)6-2-4-7(5-3-6)12-9(10)11;9-8(10)11-6-3-1-5(2-4-6)7(12)13;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8;1-3(7)5(6)4(2)8;6-5-3-1-2-4-7-5;;;;;;;;2*1-2;;;/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;3-6H,1-2H3;2*2-5H,1H3,(H4,10,11,12);1-4H,(H,12,13)(H4,9,10,11);1-4H,8H2,(H,9,10);1-4H,7-8H2;5H,1-2H3;1-4H,(H2,6,7);7*1H4;;;1H;;1H2/q;;;;;;;;;;;;;;;;;;;;;;;+1;/p-1/b;;;;9-7+;;;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 159274599?
CID 159274599 has a molecular weight of 3159.61 g/mol, XLogP of 23.04, 30 rotatable bonds, 21 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159274599 is sourced from PubChem (CID 159274599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).