CID 160530279

C109H145B2BrF3N17NaO12 — CID 160530279

IUPAC—
SMILESC1CCNCC1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccc(C)nn3)ccn12)N1CCCCC1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccc(C)nn3)ccn12)N1CCN(CC)CC1.CCC(F)(F)F.CCN(CC)CC.CCOC(=O)c1cc2c(-c3ccc(C)nn3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)ccn2c(C(C)=O)c1C.Cc1ccc(Br)nn1.[B].[H-].[Na+]
InChIInChI=1S/C26H33N5O2.C25H30N4O2.C20H26BNO5.C19H19N3O3.C6H15N.C5H5BrN2.C5H11N.C3H5F3.B.Na.H/c1-7-29-12-14-30(15-13-29)20(6)25-19(5)22(26(32)33-17(2)3)16-24-21(10-11-31(24)25)23-9-8-18(4)27-28-23;1-16(2)31-25(30)21-15-23-20(22-10-9-17(3)26-27-22)11-14-29(23)24(18(21)4)19(5)28-12-7-6-8-13-28;1-8-25-18(24)14-11-16-15(21-26-19(4,5)20(6,7)27-21)9-10-22(16)17(12(14)2)13(3)23;1-5-25-19(24)15-10-17-14(16-7-6-11(2)20-21-16)8-9-22(17)18(12(15)3)13(4)23;1-4-7(5-2)6-3;1-4-2-3-5(6)8-7-4;1-2-4-6-5-3-1;1-2-3(4,5)6;;;/h8-11,16-17H,6-7,12-15H2,1-5H3;9-11,14-16H,5-8,12-13H2,1-4H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;4-6H2,1-3H3;2-3H,1H3;6H,1-5H2;2H2,1H3;;;/q;;;;;;;;;+1;-1
InChIKeyOHXAYVCMLZIKEA-UHFFFAOYSA-N
MW2066.98 g/mol
LogP17.89
Rot. Bonds22

About CID 160530279

CID 160530279 (PubChem CID 160530279) has the molecular formula C109H145B2BrF3N17NaO12 and a molecular weight of 2066.98 g/mol.

Molecular Properties

Compound NameCID 160530279
PubChem CID160530279
Molecular FormulaC109H145B2BrF3N17NaO12
Molecular Weight2066.98 g/mol
Exact Mass2065.05
IUPAC Name—
SMILESC1CCNCC1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccc(C)nn3)ccn12)N1CCCCC1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccc(C)nn3)ccn12)N1CCN(CC)CC1.CCC(F)(F)F.CCN(CC)CC.CCOC(=O)c1cc2c(-c3ccc(C)nn3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)ccn2c(C(C)=O)c1C.Cc1ccc(Br)nn1.[B].[H-].[Na+]
InChIInChI=1S/C26H33N5O2.C25H30N4O2.C20H26BNO5.C19H19N3O3.C6H15N.C5H5BrN2.C5H11N.C3H5F3.B.Na.H/c1-7-29-12-14-30(15-13-29)20(6)25-19(5)22(26(32)33-17(2)3)16-24-21(10-11-31(24)25)23-9-8-18(4)27-28-23;1-16(2)31-25(30)21-15-23-20(22-10-9-17(3)26-27-22)11-14-29(23)24(18(21)4)19(5)28-12-7-6-8-13-28;1-8-25-18(24)14-11-16-15(21-26-19(4,5)20(6,7)27-21)9-10-22(16)17(12(14)2)13(3)23;1-5-25-19(24)15-10-17-14(16-7-6-11(2)20-21-16)8-9-22(17)18(12(15)3)13(4)23;1-4-7(5-2)6-3;1-4-2-3-5(6)8-7-4;1-2-4-6-5-3-1;1-2-3(4,5)6;;;/h8-11,16-17H,6-7,12-15H2,1-5H3;9-11,14-16H,5-8,12-13H2,1-4H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;4-6H2,1-3H3;2-3H,1H3;6H,1-5H2;2H2,1H3;;;/q;;;;;;;;;+1;-1
InChIKeyOHXAYVCMLZIKEA-UHFFFAOYSA-N
XLogP17.89
TPSA303.55 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002066.98
LogP ≤ 517.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160530279?
The IUPAC name of CID 160530279 (CID 160530279) is not available.
What is the SMILES notation for CID 160530279?
The canonical SMILES for CID 160530279 is C1CCNCC1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccc(C)nn3)ccn12)N1CCCCC1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccc(C)nn3)ccn12)N1CCN(CC)CC1.CCC(F)(F)F.CCN(CC)CC.CCOC(=O)c1cc2c(-c3ccc(C)nn3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)ccn2c(C(C)=O)c1C.Cc1ccc(Br)nn1.[B].[H-].[Na+].
What is the InChIKey of CID 160530279?
The InChIKey is OHXAYVCMLZIKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2.C25H30N4O2.C20H26BNO5.C19H19N3O3.C6H15N.C5H5BrN2.C5H11N.C3H5F3.B.Na.H/c1-7-29-12-14-30(15-13-29)20(6)25-19(5)22(26(32)33-17(2)3)16-24-21(10-11-31(24)25)23-9-8-18(4)27-28-23;1-16(2)31-25(30)21-15-23-20(22-10-9-17(3)26-27-22)11-14-29(23)24(18(21)4)19(5)28-12-7-6-8-13-28;1-8-25-18(24)14-11-16-15(21-26-19(4,5)20(6,7)27-21)9-10-22(16)17(12(14)2)13(3)23;1-5-25-19(24)15-10-17-14(16-7-6-11(2)20-21-16)8-9-22(17)18(12(15)3)13(4)23;1-4-7(5-2)6-3;1-4-2-3-5(6)8-7-4;1-2-4-6-5-3-1;1-2-3(4,5)6;;;/h8-11,16-17H,6-7,12-15H2,1-5H3;9-11,14-16H,5-8,12-13H2,1-4H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;4-6H2,1-3H3;2-3H,1H3;6H,1-5H2;2H2,1H3;;;/q;;;;;;;;;+1;-1.
What are the key properties of CID 160530279?
CID 160530279 has a molecular weight of 2066.98 g/mol, XLogP of 17.89, 22 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160530279 is sourced from PubChem (CID 160530279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).