CID 158616828

C103H144B2BrN18Na2O15 — CID 158616828

IUPAC—
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccn(C)n3)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3ccn(C)n3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccn(C)n3)cn2c1C(C)N1CCC(N(C)C)CC1.Cn1ccc(Br)n1.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C26H37N5O2.C26H35N5O2.C20H26BNO5.C18H19N3O3.C7H16N2.C4H5BrN2.C2H4O2.B.2Na.H2O.H/c2*1-17(2)33-26(32)23-15-22-14-20(24-10-11-29(7)27-24)16-31(22)25(18(23)3)19(4)30-12-8-21(9-13-30)28(5)6;1-8-25-18(24)16-10-15-9-14(11-22(15)17(12(16)2)13(3)23)21-26-19(4,5)20(6,7)27-21;1-5-24-18(23)15-9-14-8-13(16-6-7-20(4)19-16)10-21(14)17(11(15)2)12(3)22;1-9(2)7-3-5-8-6-4-7;1-7-3-2-4(5)6-7;1-2(3)4;;;;;/h10-11,14-17,19,21H,8-9,12-13H2,1-7H3;10-11,14-17,21H,4,8-9,12-13H2,1-3,5-7H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;7-8H,3-6H2,1-2H3;2-3H,1H3;1H3,(H,3,4);;;;1H2;/q;;;;;;;;2*+1;;-1/p-1
InChIKeyGFHRCSBVHFFCNM-UHFFFAOYSA-M
MW2021.90 g/mol
LogP9.60
Rot. Bonds21

About CID 158616828

CID 158616828 (PubChem CID 158616828) has the molecular formula C103H144B2BrN18Na2O15 and a molecular weight of 2021.90 g/mol.

Molecular Properties

Compound NameCID 158616828
PubChem CID158616828
Molecular FormulaC103H144B2BrN18Na2O15
Molecular Weight2021.90 g/mol
Exact Mass2020.02
IUPAC Name—
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccn(C)n3)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3ccn(C)n3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccn(C)n3)cn2c1C(C)N1CCC(N(C)C)CC1.Cn1ccc(Br)n1.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C26H37N5O2.C26H35N5O2.C20H26BNO5.C18H19N3O3.C7H16N2.C4H5BrN2.C2H4O2.B.2Na.H2O.H/c2*1-17(2)33-26(32)23-15-22-14-20(24-10-11-29(7)27-24)16-31(22)25(18(23)3)19(4)30-12-8-21(9-13-30)28(5)6;1-8-25-18(24)16-10-15-9-14(11-22(15)17(12(16)2)13(3)23)21-26-19(4,5)20(6,7)27-21;1-5-24-18(23)15-9-14-8-13(16-6-7-20(4)19-16)10-21(14)17(11(15)2)12(3)22;1-9(2)7-3-5-8-6-4-7;1-7-3-2-4(5)6-7;1-2(3)4;;;;;/h10-11,14-17,19,21H,8-9,12-13H2,1-7H3;10-11,14-17,21H,4,8-9,12-13H2,1-3,5-7H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;7-8H,3-6H2,1-2H3;2-3H,1H3;1H3,(H,3,4);;;;1H2;/q;;;;;;;;2*+1;;-1/p-1
InChIKeyGFHRCSBVHFFCNM-UHFFFAOYSA-M
XLogP9.60
TPSA342.25 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds21
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002021.90
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

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 158616828?
The IUPAC name of CID 158616828 (CID 158616828) is not available.
What is the SMILES notation for CID 158616828?
The canonical SMILES for CID 158616828 is C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccn(C)n3)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3ccn(C)n3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccn(C)n3)cn2c1C(C)N1CCC(N(C)C)CC1.Cn1ccc(Br)n1.[B].[H-].[Na+].[Na+].[OH-].
What is the InChIKey of CID 158616828?
The InChIKey is GFHRCSBVHFFCNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H37N5O2.C26H35N5O2.C20H26BNO5.C18H19N3O3.C7H16N2.C4H5BrN2.C2H4O2.B.2Na.H2O.H/c2*1-17(2)33-26(32)23-15-22-14-20(24-10-11-29(7)27-24)16-31(22)25(18(23)3)19(4)30-12-8-21(9-13-30)28(5)6;1-8-25-18(24)16-10-15-9-14(11-22(15)17(12(16)2)13(3)23)21-26-19(4,5)20(6,7)27-21;1-5-24-18(23)15-9-14-8-13(16-6-7-20(4)19-16)10-21(14)17(11(15)2)12(3)22;1-9(2)7-3-5-8-6-4-7;1-7-3-2-4(5)6-7;1-2(3)4;;;;;/h10-11,14-17,19,21H,8-9,12-13H2,1-7H3;10-11,14-17,21H,4,8-9,12-13H2,1-3,5-7H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;7-8H,3-6H2,1-2H3;2-3H,1H3;1H3,(H,3,4);;;;1H2;/q;;;;;;;;2*+1;;-1/p-1.
What are the key properties of CID 158616828?
CID 158616828 has a molecular weight of 2021.90 g/mol, XLogP of 9.60, 21 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158616828 is sourced from PubChem (CID 158616828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).