CID 158513445

C44H49B22BrCl3N10O6 — CID 158513445

IUPAC—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1ccc(Cl)nn1.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[C-]#[N+]c1cncc(-c2ccc(Cl)nn2)c1.[C-]#[N+]c1cncc(B2OC(C)(C)C(C)(C)O2)c1.[C-]#[N+]c1cncc(Br)c1
InChIInChI=1S/C12H24B2O4.C12H15BN2O2.C10H5ClN4.C6H3BrN2.C4H2Cl2N2.B19/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2)12(3,4)17-13(16-11)9-6-10(14-5)8-15-7-9;1-12-8-4-7(5-13-6-8)9-2-3-10(11)15-14-9;1-8-6-2-5(7)3-9-4-6;5-3-1-2-4(6)8-7-3;1-11-16(10)19(17(12(2)3)13(4)5)18(14(6)7)15(8)9/h1-8H3;6-8H,1-4H3;2-6H;2-4H;1-2H;
InChIKeyYOZUXLQVKCGRPC-UHFFFAOYSA-N
MW1238.07 g/mol
LogP3.87
Rot. Bonds11

About CID 158513445

CID 158513445 (PubChem CID 158513445) has the molecular formula C44H49B22BrCl3N10O6 and a molecular weight of 1238.07 g/mol.

Molecular Properties

Compound NameCID 158513445
PubChem CID158513445
Molecular FormulaC44H49B22BrCl3N10O6
Molecular Weight1238.07 g/mol
Exact Mass1239.41
IUPAC Name—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1ccc(Cl)nn1.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[C-]#[N+]c1cncc(-c2ccc(Cl)nn2)c1.[C-]#[N+]c1cncc(B2OC(C)(C)C(C)(C)O2)c1.[C-]#[N+]c1cncc(Br)c1
InChIInChI=1S/C12H24B2O4.C12H15BN2O2.C10H5ClN4.C6H3BrN2.C4H2Cl2N2.B19/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2)12(3,4)17-13(16-11)9-6-10(14-5)8-15-7-9;1-12-8-4-7(5-13-6-8)9-2-3-10(11)15-14-9;1-8-6-2-5(7)3-9-4-6;5-3-1-2-4(6)8-7-3;1-11-16(10)19(17(12(2)3)13(4)5)18(14(6)7)15(8)9/h1-8H3;6-8H,1-4H3;2-6H;2-4H;1-2H;
InChIKeyYOZUXLQVKCGRPC-UHFFFAOYSA-N
XLogP3.87
TPSA158.69 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001238.07
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158513445?
The IUPAC name of CID 158513445 (CID 158513445) is not available.
What is the SMILES notation for CID 158513445?
The canonical SMILES for CID 158513445 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1ccc(Cl)nn1.[B][B]B([B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[C-]#[N+]c1cncc(-c2ccc(Cl)nn2)c1.[C-]#[N+]c1cncc(B2OC(C)(C)C(C)(C)O2)c1.[C-]#[N+]c1cncc(Br)c1.
What is the InChIKey of CID 158513445?
The InChIKey is YOZUXLQVKCGRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C12H15BN2O2.C10H5ClN4.C6H3BrN2.C4H2Cl2N2.B19/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2)12(3,4)17-13(16-11)9-6-10(14-5)8-15-7-9;1-12-8-4-7(5-13-6-8)9-2-3-10(11)15-14-9;1-8-6-2-5(7)3-9-4-6;5-3-1-2-4(6)8-7-3;1-11-16(10)19(17(12(2)3)13(4)5)18(14(6)7)15(8)9/h1-8H3;6-8H,1-4H3;2-6H;2-4H;1-2H;.
What are the key properties of CID 158513445?
CID 158513445 has a molecular weight of 1238.07 g/mol, XLogP of 3.87, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158513445 is sourced from PubChem (CID 158513445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).