CID 159419013

C42H66B27Br2FN6O9 — CID 159419013

IUPAC—
SMILESC1COCCN1.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.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;
InChIKeyBACMEJFVMPJELZ-UHFFFAOYSA-N
MW1269.75 g/mol
LogP-4.10
Rot. Bonds14

About CID 159419013

CID 159419013 (PubChem CID 159419013) has the molecular formula C42H66B27Br2FN6O9 and a molecular weight of 1269.75 g/mol.

Molecular Properties

Compound NameCID 159419013
PubChem CID159419013
Molecular FormulaC42H66B27Br2FN6O9
Molecular Weight1269.75 g/mol
Exact Mass1272.58
IUPAC Name—
SMILESC1COCCN1.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.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;
InChIKeyBACMEJFVMPJELZ-UHFFFAOYSA-N
XLogP-4.10
TPSA162.25 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001269.75
LogP ≤ 5-4.10
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 159419013?
The IUPAC name of CID 159419013 (CID 159419013) is not available.
What is the SMILES notation for CID 159419013?
The canonical SMILES for CID 159419013 is 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 159419013?
The InChIKey is BACMEJFVMPJELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C10H15BN2O3.C10H13BrN2O.C6H5BrFN.C4H9NO.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;.
What are the key properties of CID 159419013?
CID 159419013 has a molecular weight of 1269.75 g/mol, XLogP of -4.10, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159419013 is sourced from PubChem (CID 159419013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).