CID 158979172

C44H74B27Br2FN6O9 — CID 158979172

IUPAC—
SMILESC.C.C1COCCN1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc(B(O)O)cnc1N1CCOCC1.Cc1cc(Br)cnc1F.Cc1cc(Br)cnc1N1CCOCC1.[B]B([B])B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C12H24B2O4.C10H15BN2O3.C10H13BrN2O.C6H5BrFN.C4H9NO.2CH4.B24/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8-6-9(11(14)15)7-12-10(8)13-2-4-16-5-3-13;1-8-6-9(11)7-12-10(8)13-2-4-14-5-3-13;1-4-2-5(7)3-9-6(4)8;1-3-6-4-2-5-1;;;1-14(2)20(13)23(19(11)12)24(21(15(3)4)16(5)6)22(17(7)8)18(9)10/h1-8H3;6-7,14-15H,2-5H2,1H3;6-7H,2-5H2,1H3;2-3H,1H3;5H,1-4H2;2*1H4;
InChIKeySQCPRVKDLXXLJY-UHFFFAOYSA-N
MW1301.84 g/mol
LogP-2.82
Rot. Bonds14

About CID 158979172

CID 158979172 (PubChem CID 158979172) has the molecular formula C44H74B27Br2FN6O9 and a molecular weight of 1301.84 g/mol.

Molecular Properties

Compound NameCID 158979172
PubChem CID158979172
Molecular FormulaC44H74B27Br2FN6O9
Molecular Weight1301.84 g/mol
Exact Mass1304.64
IUPAC Name—
SMILESC.C.C1COCCN1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc(B(O)O)cnc1N1CCOCC1.Cc1cc(Br)cnc1F.Cc1cc(Br)cnc1N1CCOCC1.[B]B([B])B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C12H24B2O4.C10H15BN2O3.C10H13BrN2O.C6H5BrFN.C4H9NO.2CH4.B24/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8-6-9(11(14)15)7-12-10(8)13-2-4-16-5-3-13;1-8-6-9(11)7-12-10(8)13-2-4-14-5-3-13;1-4-2-5(7)3-9-6(4)8;1-3-6-4-2-5-1;;;1-14(2)20(13)23(19(11)12)24(21(15(3)4)16(5)6)22(17(7)8)18(9)10/h1-8H3;6-7,14-15H,2-5H2,1H3;6-7H,2-5H2,1H3;2-3H,1H3;5H,1-4H2;2*1H4;
InChIKeySQCPRVKDLXXLJY-UHFFFAOYSA-N
XLogP-2.82
TPSA162.25 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001301.84
LogP ≤ 5-2.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158979172?
The IUPAC name of CID 158979172 (CID 158979172) is not available.
What is the SMILES notation for CID 158979172?
The canonical SMILES for CID 158979172 is C.C.C1COCCN1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc(B(O)O)cnc1N1CCOCC1.Cc1cc(Br)cnc1F.Cc1cc(Br)cnc1N1CCOCC1.[B]B([B])B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158979172?
The InChIKey is SQCPRVKDLXXLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C10H15BN2O3.C10H13BrN2O.C6H5BrFN.C4H9NO.2CH4.B24/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8-6-9(11(14)15)7-12-10(8)13-2-4-16-5-3-13;1-8-6-9(11)7-12-10(8)13-2-4-14-5-3-13;1-4-2-5(7)3-9-6(4)8;1-3-6-4-2-5-1;;;1-14(2)20(13)23(19(11)12)24(21(15(3)4)16(5)6)22(17(7)8)18(9)10/h1-8H3;6-7,14-15H,2-5H2,1H3;6-7H,2-5H2,1H3;2-3H,1H3;5H,1-4H2;2*1H4;.
What are the key properties of CID 158979172?
CID 158979172 has a molecular weight of 1301.84 g/mol, XLogP of -2.82, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158979172 is sourced from PubChem (CID 158979172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).