CID 159934355

C41H60B32Br2FN4O5 — CID 159934355

IUPAC—
SMILESCC1CCCC(C)O1.CC1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC(C)O1.CC1CN(c2ccc(Br)cn2)CC(C)O1.Fc1ccc(Br)cn1.[B][B]B([B])B(B([B])[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/C18H28BNO3.C11H15BrN2O.C7H14O.C5H3BrFN.B31/c1-13-11-20(12-14(2)21-13)16-9-7-15(8-10-16)19-22-17(3,4)18(5,6)23-19;1-8-6-14(7-9(2)15-8)11-4-3-10(12)5-13-11;1-6-4-3-5-7(2)8-6;6-4-1-2-5(7)8-3-4;1-17-25(16)29(24(14)15)31(28(22(10)11)23(12)13)30(26(18(2)3)19(4)5)27(20(6)7)21(8)9/h7-10,13-14H,11-12H2,1-6H3;3-5,8-9H,6-7H2,1-2H3;6-7H,3-5H2,1-2H3;1-3H;
InChIKeyLWTMFYINRVKTRF-UHFFFAOYSA-N
MW1213.74 g/mol
LogP-2.80
Rot. Bonds17

About CID 159934355

CID 159934355 (PubChem CID 159934355) has the molecular formula C41H60B32Br2FN4O5 and a molecular weight of 1213.74 g/mol.

Molecular Properties

Compound NameCID 159934355
PubChem CID159934355
Molecular FormulaC41H60B32Br2FN4O5
Molecular Weight1213.74 g/mol
Exact Mass1217.59
IUPAC Name—
SMILESCC1CCCC(C)O1.CC1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC(C)O1.CC1CN(c2ccc(Br)cn2)CC(C)O1.Fc1ccc(Br)cn1.[B][B]B([B])B(B([B])[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/C18H28BNO3.C11H15BrN2O.C7H14O.C5H3BrFN.B31/c1-13-11-20(12-14(2)21-13)16-9-7-15(8-10-16)19-22-17(3,4)18(5,6)23-19;1-8-6-14(7-9(2)15-8)11-4-3-10(12)5-13-11;1-6-4-3-5-7(2)8-6;6-4-1-2-5(7)8-3-4;1-17-25(16)29(24(14)15)31(28(22(10)11)23(12)13)30(26(18(2)3)19(4)5)27(20(6)7)21(8)9/h7-10,13-14H,11-12H2,1-6H3;3-5,8-9H,6-7H2,1-2H3;6-7H,3-5H2,1-2H3;1-3H;
InChIKeyLWTMFYINRVKTRF-UHFFFAOYSA-N
XLogP-2.80
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001213.74
LogP ≤ 5-2.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 159934355?
The IUPAC name of CID 159934355 (CID 159934355) is not available.
What is the SMILES notation for CID 159934355?
The canonical SMILES for CID 159934355 is CC1CCCC(C)O1.CC1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC(C)O1.CC1CN(c2ccc(Br)cn2)CC(C)O1.Fc1ccc(Br)cn1.[B][B]B([B])B(B([B])[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 159934355?
The InChIKey is LWTMFYINRVKTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO3.C11H15BrN2O.C7H14O.C5H3BrFN.B31/c1-13-11-20(12-14(2)21-13)16-9-7-15(8-10-16)19-22-17(3,4)18(5,6)23-19;1-8-6-14(7-9(2)15-8)11-4-3-10(12)5-13-11;1-6-4-3-5-7(2)8-6;6-4-1-2-5(7)8-3-4;1-17-25(16)29(24(14)15)31(28(22(10)11)23(12)13)30(26(18(2)3)19(4)5)27(20(6)7)21(8)9/h7-10,13-14H,11-12H2,1-6H3;3-5,8-9H,6-7H2,1-2H3;6-7H,3-5H2,1-2H3;1-3H;.
What are the key properties of CID 159934355?
CID 159934355 has a molecular weight of 1213.74 g/mol, XLogP of -2.80, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159934355 is sourced from PubChem (CID 159934355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).