CID 158984513

C61H58B2Br2F3N8O10 — CID 158984513

IUPAC—
SMILESBrc1cncc2[nH]ccc12.CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3cccc(F)c3)cncc21.CC(C)(C)OC(=O)n1ccc2c(-c3cccc(F)c3)cncc21.CC(C)(C)OC(=O)n1ccc2c(Br)cncc21.OB(O)c1cccc(F)c1
InChIInChI=1S/C18H17BFN2O4.C18H17FN2O2.C12H13BrN2O2.C7H5BrN2.C6H6BFO2/c1-18(2,3)25-17(23)22-15-10-21-9-14(11-5-4-6-12(20)7-11)13(15)8-16(22)26-19-24;1-18(2,3)23-17(22)21-8-7-14-15(10-20-11-16(14)21)12-5-4-6-13(19)9-12;1-12(2,3)17-11(16)15-5-4-8-9(13)6-14-7-10(8)15;8-6-3-9-4-7-5(6)1-2-10-7;8-6-3-1-2-5(4-6)7(9)10/h4-10,24H,1-3H3;4-11H,1-3H3;4-7H,1-3H3;1-4,10H;1-4,9-10H
InChIKeyLORATENLZZDMGN-UHFFFAOYSA-N
MW1301.61 g/mol
LogP13.57
Rot. Bonds5

About CID 158984513

CID 158984513 (PubChem CID 158984513) has the molecular formula C61H58B2Br2F3N8O10 and a molecular weight of 1301.61 g/mol.

Molecular Properties

Compound NameCID 158984513
PubChem CID158984513
Molecular FormulaC61H58B2Br2F3N8O10
Molecular Weight1301.61 g/mol
Exact Mass1299.28
IUPAC Name—
SMILESBrc1cncc2[nH]ccc12.CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3cccc(F)c3)cncc21.CC(C)(C)OC(=O)n1ccc2c(-c3cccc(F)c3)cncc21.CC(C)(C)OC(=O)n1ccc2c(Br)cncc21.OB(O)c1cccc(F)c1
InChIInChI=1S/C18H17BFN2O4.C18H17FN2O2.C12H13BrN2O2.C7H5BrN2.C6H6BFO2/c1-18(2,3)25-17(23)22-15-10-21-9-14(11-5-4-6-12(20)7-11)13(15)8-16(22)26-19-24;1-18(2,3)23-17(22)21-8-7-14-15(10-20-11-16(14)21)12-5-4-6-13(19)9-12;1-12(2,3)17-11(16)15-5-4-8-9(13)6-14-7-10(8)15;8-6-3-9-4-7-5(6)1-2-10-7;8-6-3-1-2-5(4-6)7(9)10/h4-10,24H,1-3H3;4-11H,1-3H3;4-7H,1-3H3;1-4,10H;1-4,9-10H
InChIKeyLORATENLZZDMGN-UHFFFAOYSA-N
XLogP13.57
TPSA230.96 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.61
LogP ≤ 513.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158984513?
The IUPAC name of CID 158984513 (CID 158984513) is not available.
What is the SMILES notation for CID 158984513?
The canonical SMILES for CID 158984513 is Brc1cncc2[nH]ccc12.CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3cccc(F)c3)cncc21.CC(C)(C)OC(=O)n1ccc2c(-c3cccc(F)c3)cncc21.CC(C)(C)OC(=O)n1ccc2c(Br)cncc21.OB(O)c1cccc(F)c1.
What is the InChIKey of CID 158984513?
The InChIKey is LORATENLZZDMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BFN2O4.C18H17FN2O2.C12H13BrN2O2.C7H5BrN2.C6H6BFO2/c1-18(2,3)25-17(23)22-15-10-21-9-14(11-5-4-6-12(20)7-11)13(15)8-16(22)26-19-24;1-18(2,3)23-17(22)21-8-7-14-15(10-20-11-16(14)21)12-5-4-6-13(19)9-12;1-12(2,3)17-11(16)15-5-4-8-9(13)6-14-7-10(8)15;8-6-3-9-4-7-5(6)1-2-10-7;8-6-3-1-2-5(4-6)7(9)10/h4-10,24H,1-3H3;4-11H,1-3H3;4-7H,1-3H3;1-4,10H;1-4,9-10H.
What are the key properties of CID 158984513?
CID 158984513 has a molecular weight of 1301.61 g/mol, XLogP of 13.57, 5 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158984513 is sourced from PubChem (CID 158984513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).