CID 160511440

C43H70B27Br2FN6O9 — CID 160511440

IUPAC—
SMILESC.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.CH4.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;1H4;
InChIKeyDNENOMLOWYULGJ-UHFFFAOYSA-N
MW1285.80 g/mol
LogP-3.46
Rot. Bonds14

About CID 160511440

CID 160511440 (PubChem CID 160511440) has the molecular formula C43H70B27Br2FN6O9 and a molecular weight of 1285.80 g/mol.

Molecular Properties

Compound NameCID 160511440
PubChem CID160511440
Molecular FormulaC43H70B27Br2FN6O9
Molecular Weight1285.80 g/mol
Exact Mass1288.61
IUPAC Name—
SMILESC.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.CH4.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;1H4;
InChIKeyDNENOMLOWYULGJ-UHFFFAOYSA-N
XLogP-3.46
TPSA162.25 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.80
LogP ≤ 5-3.46
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 160511440?
The IUPAC name of CID 160511440 (CID 160511440) is not available.
What is the SMILES notation for CID 160511440?
The canonical SMILES for CID 160511440 is 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 160511440?
The InChIKey is DNENOMLOWYULGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C10H15BN2O3.C10H13BrN2O.C6H5BrFN.C4H9NO.CH4.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;1H4;.
What are the key properties of CID 160511440?
CID 160511440 has a molecular weight of 1285.80 g/mol, XLogP of -3.46, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160511440 is sourced from PubChem (CID 160511440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).