CID 159626499

C106H155B2BrN15Na2O22Ti — CID 159626499

IUPAC—
SMILESC1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cn(C)cn3)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3cn(C)cn3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3cn(C)cn3)cn2c1C(C)N1CCOCC1.Cn1cnc(Br)c1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C23H30N4O3.C23H28N4O3.C20H26BNO5.C18H19N3O3.C4H5BrN2.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-15(2)30-23(28)20-11-19-10-18(21-13-25(5)14-24-21)12-27(19)22(16(20)3)17(4)26-6-8-29-9-7-26;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)15-7-14-6-13(16-9-20(4)10-19-16)8-21(14)17(11(15)2)12(3)22;1-7-2-4(5)6-3-7;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h10-15,17H,6-9H2,1-5H3;10-15H,4,6-9H2,1-3,5H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;2-3H,1H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyBJJPUOUVLWSPGZ-UHFFFAOYSA-M
MW2186.86 g/mol
LogP9.07
Rot. Bonds18

About CID 159626499

CID 159626499 (PubChem CID 159626499) has the molecular formula C106H155B2BrN15Na2O22Ti and a molecular weight of 2186.86 g/mol.

Molecular Properties

Compound NameCID 159626499
PubChem CID159626499
Molecular FormulaC106H155B2BrN15Na2O22Ti
Molecular Weight2186.86 g/mol
Exact Mass2185.01
IUPAC Name—
SMILESC1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cn(C)cn3)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3cn(C)cn3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3cn(C)cn3)cn2c1C(C)N1CCOCC1.Cn1cnc(Br)c1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C23H30N4O3.C23H28N4O3.C20H26BNO5.C18H19N3O3.C4H5BrN2.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-15(2)30-23(28)20-11-19-10-18(21-13-25(5)14-24-21)12-27(19)22(16(20)3)17(4)26-6-8-29-9-7-26;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)15-7-14-6-13(16-9-20(4)10-19-16)8-21(14)17(11(15)2)12(3)22;1-7-2-4(5)6-3-7;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h10-15,17H,6-9H2,1-5H3;10-15H,4,6-9H2,1-3,5H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;2-3H,1H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyBJJPUOUVLWSPGZ-UHFFFAOYSA-M
XLogP9.07
TPSA441.14 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds18
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002186.86
LogP ≤ 59.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

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 159626499?
The IUPAC name of CID 159626499 (CID 159626499) is not available.
What is the SMILES notation for CID 159626499?
The canonical SMILES for CID 159626499 is C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cn(C)cn3)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3cn(C)cn3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3cn(C)cn3)cn2c1C(C)N1CCOCC1.Cn1cnc(Br)c1.[B].[H-].[Na+].[Na+].[OH-].[Ti].
What is the InChIKey of CID 159626499?
The InChIKey is BJJPUOUVLWSPGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N4O3.C23H28N4O3.C20H26BNO5.C18H19N3O3.C4H5BrN2.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-15(2)30-23(28)20-11-19-10-18(21-13-25(5)14-24-21)12-27(19)22(16(20)3)17(4)26-6-8-29-9-7-26;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)15-7-14-6-13(16-9-20(4)10-19-16)8-21(14)17(11(15)2)12(3)22;1-7-2-4(5)6-3-7;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h10-15,17H,6-9H2,1-5H3;10-15H,4,6-9H2,1-3,5H3;9-11H,8H2,1-7H3;6-10H,5H2,1-4H3;2-3H,1H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1.
What are the key properties of CID 159626499?
CID 159626499 has a molecular weight of 2186.86 g/mol, XLogP of 9.07, 18 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159626499 is sourced from PubChem (CID 159626499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).