CID 158650326

C111H160B2Cl6N24NaO24 — CID 158650326

IUPAC—
SMILESCC(C)(C)OC(=O)NN.CC(C)(C)OC(=O)NN=C1CCC2(CC1)OCCO2.CC(C)(C)OC(=O)NNC1CCC2(CC1)OCCO2.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Cc1nc(-c2ccc(N)cc2)nc2c1cnn2C1CCC2(CC1)OCCO2.Cc1nc(Cl)nc2c1cnn2C1CCC2(CC1)OCCO2.Clc1nc(Cl)c2cnn(C3CCC4(CC3)OCCO4)c2n1.NNC1CCC2(CC1)OCCO2.O=C1CCC2(CC1)OCCO2.O=Cc1c(Cl)nc(Cl)nc1Cl.[B].[H-].[Na+]
InChIInChI=1S/C20H23N5O2.C14H17ClN4O2.C13H14Cl2N4O2.C13H24N2O4.C13H22N2O4.C12H18BNO2.C8H16N2O2.C8H12O3.C5HCl3N2O.C5H12N2O2.B.Na.H/c1-13-17-12-22-25(16-6-8-20(9-7-16)26-10-11-27-20)19(17)24-18(23-13)14-2-4-15(21)5-3-14;1-9-11-8-16-19(12(11)18-13(15)17-9)10-2-4-14(5-3-10)20-6-7-21-14;14-10-9-7-16-19(11(9)18-12(15)17-10)8-1-3-13(4-2-8)20-5-6-21-13;2*1-12(2,3)19-11(16)15-14-10-4-6-13(7-5-10)17-8-9-18-13;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;9-10-7-1-3-8(4-2-7)11-5-6-12-8;9-7-1-3-8(4-2-7)10-5-6-11-8;6-3-2(1-11)4(7)10-5(8)9-3;1-5(2,3)9-4(8)7-6;;;/h2-5,12,16H,6-11,21H2,1H3;8,10H,2-7H2,1H3;7-8H,1-6H2;10,14H,4-9H2,1-3H3,(H,15,16);4-9H2,1-3H3,(H,15,16);5-8H,14H2,1-4H3;7,10H,1-6,9H2;1-6H2;1H;6H2,1-3H3,(H,7,8);;;/q;;;;;;;;;;;+1;-1
InChIKeyMJWIVCKCDPVJRQ-UHFFFAOYSA-N
MW2471.98 g/mol
LogP14.71
Rot. Bonds10

About CID 158650326

CID 158650326 (PubChem CID 158650326) has the molecular formula C111H160B2Cl6N24NaO24 and a molecular weight of 2471.98 g/mol.

Molecular Properties

Compound NameCID 158650326
PubChem CID158650326
Molecular FormulaC111H160B2Cl6N24NaO24
Molecular Weight2471.98 g/mol
Exact Mass2468.03
IUPAC Name—
SMILESCC(C)(C)OC(=O)NN.CC(C)(C)OC(=O)NN=C1CCC2(CC1)OCCO2.CC(C)(C)OC(=O)NNC1CCC2(CC1)OCCO2.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Cc1nc(-c2ccc(N)cc2)nc2c1cnn2C1CCC2(CC1)OCCO2.Cc1nc(Cl)nc2c1cnn2C1CCC2(CC1)OCCO2.Clc1nc(Cl)c2cnn(C3CCC4(CC3)OCCO4)c2n1.NNC1CCC2(CC1)OCCO2.O=C1CCC2(CC1)OCCO2.O=Cc1c(Cl)nc(Cl)nc1Cl.[B].[H-].[Na+]
InChIInChI=1S/C20H23N5O2.C14H17ClN4O2.C13H14Cl2N4O2.C13H24N2O4.C13H22N2O4.C12H18BNO2.C8H16N2O2.C8H12O3.C5HCl3N2O.C5H12N2O2.B.Na.H/c1-13-17-12-22-25(16-6-8-20(9-7-16)26-10-11-27-20)19(17)24-18(23-13)14-2-4-15(21)5-3-14;1-9-11-8-16-19(12(11)18-13(15)17-9)10-2-4-14(5-3-10)20-6-7-21-14;14-10-9-7-16-19(11(9)18-12(15)17-10)8-1-3-13(4-2-8)20-5-6-21-13;2*1-12(2,3)19-11(16)15-14-10-4-6-13(7-5-10)17-8-9-18-13;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;9-10-7-1-3-8(4-2-7)11-5-6-12-8;9-7-1-3-8(4-2-7)10-5-6-11-8;6-3-2(1-11)4(7)10-5(8)9-3;1-5(2,3)9-4(8)7-6;;;/h2-5,12,16H,6-11,21H2,1H3;8,10H,2-7H2,1H3;7-8H,1-6H2;10,14H,4-9H2,1-3H3,(H,15,16);4-9H2,1-3H3,(H,15,16);5-8H,14H2,1-4H3;7,10H,1-6,9H2;1-6H2;1H;6H2,1-3H3,(H,7,8);;;/q;;;;;;;;;;;+1;-1
InChIKeyMJWIVCKCDPVJRQ-UHFFFAOYSA-N
XLogP14.71
TPSA593.89 Ų
H-Bond Donors9
H-Bond Acceptors45
Rotatable Bonds10
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002471.98
LogP ≤ 514.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158650326?
The IUPAC name of CID 158650326 (CID 158650326) is not available.
What is the SMILES notation for CID 158650326?
The canonical SMILES for CID 158650326 is CC(C)(C)OC(=O)NN.CC(C)(C)OC(=O)NN=C1CCC2(CC1)OCCO2.CC(C)(C)OC(=O)NNC1CCC2(CC1)OCCO2.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Cc1nc(-c2ccc(N)cc2)nc2c1cnn2C1CCC2(CC1)OCCO2.Cc1nc(Cl)nc2c1cnn2C1CCC2(CC1)OCCO2.Clc1nc(Cl)c2cnn(C3CCC4(CC3)OCCO4)c2n1.NNC1CCC2(CC1)OCCO2.O=C1CCC2(CC1)OCCO2.O=Cc1c(Cl)nc(Cl)nc1Cl.[B].[H-].[Na+].
What is the InChIKey of CID 158650326?
The InChIKey is MJWIVCKCDPVJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.C14H17ClN4O2.C13H14Cl2N4O2.C13H24N2O4.C13H22N2O4.C12H18BNO2.C8H16N2O2.C8H12O3.C5HCl3N2O.C5H12N2O2.B.Na.H/c1-13-17-12-22-25(16-6-8-20(9-7-16)26-10-11-27-20)19(17)24-18(23-13)14-2-4-15(21)5-3-14;1-9-11-8-16-19(12(11)18-13(15)17-9)10-2-4-14(5-3-10)20-6-7-21-14;14-10-9-7-16-19(11(9)18-12(15)17-10)8-1-3-13(4-2-8)20-5-6-21-13;2*1-12(2,3)19-11(16)15-14-10-4-6-13(7-5-10)17-8-9-18-13;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;9-10-7-1-3-8(4-2-7)11-5-6-12-8;9-7-1-3-8(4-2-7)10-5-6-11-8;6-3-2(1-11)4(7)10-5(8)9-3;1-5(2,3)9-4(8)7-6;;;/h2-5,12,16H,6-11,21H2,1H3;8,10H,2-7H2,1H3;7-8H,1-6H2;10,14H,4-9H2,1-3H3,(H,15,16);4-9H2,1-3H3,(H,15,16);5-8H,14H2,1-4H3;7,10H,1-6,9H2;1-6H2;1H;6H2,1-3H3,(H,7,8);;;/q;;;;;;;;;;;+1;-1.
What are the key properties of CID 158650326?
CID 158650326 has a molecular weight of 2471.98 g/mol, XLogP of 14.71, 10 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158650326 is sourced from PubChem (CID 158650326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).