CID 159240186

C61H58B2Br2F3N8O10 — CID 159240186

IUPAC—
SMILESBrc1ccnc2[nH]ccc12.CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3cccc(F)c3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(-c3cccc(F)c3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(Br)ccnc21.OB(O)c1cccc(F)c1
InChIInChI=1S/C18H17BFN2O4.C18H17FN2O2.C12H13BrN2O2.C7H5BrN2.C6H6BFO2/c1-18(2,3)25-17(23)22-15(26-19-24)10-14-13(7-8-21-16(14)22)11-5-4-6-12(20)9-11;1-18(2,3)23-17(22)21-10-8-15-14(7-9-20-16(15)21)12-5-4-6-13(19)11-12;1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15;8-6-2-4-10-7-5(6)1-3-9-7;8-6-3-1-2-5(4-6)7(9)10/h4-10,24H,1-3H3;4-11H,1-3H3;4-7H,1-3H3;1-4H,(H,9,10);1-4,9-10H
InChIKeySYFHCNOTEKEUIF-UHFFFAOYSA-N
MW1301.61 g/mol
LogP13.57
Rot. Bonds5

About CID 159240186

CID 159240186 (PubChem CID 159240186) has the molecular formula C61H58B2Br2F3N8O10 and a molecular weight of 1301.61 g/mol.

Molecular Properties

Compound NameCID 159240186
PubChem CID159240186
Molecular FormulaC61H58B2Br2F3N8O10
Molecular Weight1301.61 g/mol
Exact Mass1299.28
IUPAC Name—
SMILESBrc1ccnc2[nH]ccc12.CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3cccc(F)c3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(-c3cccc(F)c3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(Br)ccnc21.OB(O)c1cccc(F)c1
InChIInChI=1S/C18H17BFN2O4.C18H17FN2O2.C12H13BrN2O2.C7H5BrN2.C6H6BFO2/c1-18(2,3)25-17(23)22-15(26-19-24)10-14-13(7-8-21-16(14)22)11-5-4-6-12(20)9-11;1-18(2,3)23-17(22)21-10-8-15-14(7-9-20-16(15)21)12-5-4-6-13(19)11-12;1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15;8-6-2-4-10-7-5(6)1-3-9-7;8-6-3-1-2-5(4-6)7(9)10/h4-10,24H,1-3H3;4-11H,1-3H3;4-7H,1-3H3;1-4H,(H,9,10);1-4,9-10H
InChIKeySYFHCNOTEKEUIF-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 159240186?
The IUPAC name of CID 159240186 (CID 159240186) is not available.
What is the SMILES notation for CID 159240186?
The canonical SMILES for CID 159240186 is Brc1ccnc2[nH]ccc12.CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3cccc(F)c3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(-c3cccc(F)c3)ccnc21.CC(C)(C)OC(=O)n1ccc2c(Br)ccnc21.OB(O)c1cccc(F)c1.
What is the InChIKey of CID 159240186?
The InChIKey is SYFHCNOTEKEUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BFN2O4.C18H17FN2O2.C12H13BrN2O2.C7H5BrN2.C6H6BFO2/c1-18(2,3)25-17(23)22-15(26-19-24)10-14-13(7-8-21-16(14)22)11-5-4-6-12(20)9-11;1-18(2,3)23-17(22)21-10-8-15-14(7-9-20-16(15)21)12-5-4-6-13(19)11-12;1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15;8-6-2-4-10-7-5(6)1-3-9-7;8-6-3-1-2-5(4-6)7(9)10/h4-10,24H,1-3H3;4-11H,1-3H3;4-7H,1-3H3;1-4H,(H,9,10);1-4,9-10H.
What are the key properties of CID 159240186?
CID 159240186 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 159240186 is sourced from PubChem (CID 159240186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).