CID 158929976

C40H59B32Br2FN5O5 — CID 158929976

IUPAC—
SMILESCC1CCCC(C)O1.CC1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)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/C17H27BN2O3.C11H15BrN2O.C7H14O.C5H3BrFN.B31/c1-12-10-20(11-13(2)21-12)15-8-7-14(9-19-15)18-22-16(3,4)17(5,6)23-18;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/h7-9,12-13H,10-11H2,1-6H3;3-5,8-9H,6-7H2,1-2H3;6-7H,3-5H2,1-2H3;1-3H;
InChIKeyDBBUXLAGRQHUMX-UHFFFAOYSA-N
MW1214.73 g/mol
LogP-3.41
Rot. Bonds17

About CID 158929976

CID 158929976 (PubChem CID 158929976) has the molecular formula C40H59B32Br2FN5O5 and a molecular weight of 1214.73 g/mol.

Molecular Properties

Compound NameCID 158929976
PubChem CID158929976
Molecular FormulaC40H59B32Br2FN5O5
Molecular Weight1214.73 g/mol
Exact Mass1218.58
IUPAC Name—
SMILESCC1CCCC(C)O1.CC1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)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/C17H27BN2O3.C11H15BrN2O.C7H14O.C5H3BrFN.B31/c1-12-10-20(11-13(2)21-12)15-8-7-14(9-19-15)18-22-16(3,4)17(5,6)23-18;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/h7-9,12-13H,10-11H2,1-6H3;3-5,8-9H,6-7H2,1-2H3;6-7H,3-5H2,1-2H3;1-3H;
InChIKeyDBBUXLAGRQHUMX-UHFFFAOYSA-N
XLogP-3.41
TPSA91.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001214.73
LogP ≤ 5-3.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 158929976?
The IUPAC name of CID 158929976 (CID 158929976) is not available.
What is the SMILES notation for CID 158929976?
The canonical SMILES for CID 158929976 is CC1CCCC(C)O1.CC1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)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 158929976?
The InChIKey is DBBUXLAGRQHUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN2O3.C11H15BrN2O.C7H14O.C5H3BrFN.B31/c1-12-10-20(11-13(2)21-12)15-8-7-14(9-19-15)18-22-16(3,4)17(5,6)23-18;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/h7-9,12-13H,10-11H2,1-6H3;3-5,8-9H,6-7H2,1-2H3;6-7H,3-5H2,1-2H3;1-3H;.
What are the key properties of CID 158929976?
CID 158929976 has a molecular weight of 1214.73 g/mol, XLogP of -3.41, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158929976 is sourced from PubChem (CID 158929976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).