CID 158997331

C63H61B2Br2F3I3N8O10 — CID 158997331

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.CC(I)(I)I.OB(O)c1cccc(F)c1
InChIInChI=1S/C18H17BFN2O4.C18H17FN2O2.C12H13BrN2O2.C7H5BrN2.C6H6BFO2.C2H3I3/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;1-2(3,4)5/h4-10,24H,1-3H3;4-11H,1-3H3;4-7H,1-3H3;1-4H,(H,9,10);1-4,9-10H;1H3
InChIKeyLUBJHRSAYYBYSU-UHFFFAOYSA-N
MW1709.36 g/mol
LogP16.53
Rot. Bonds5

About CID 158997331

CID 158997331 (PubChem CID 158997331) has the molecular formula C63H61B2Br2F3I3N8O10 and a molecular weight of 1709.36 g/mol.

Molecular Properties

Compound NameCID 158997331
PubChem CID158997331
Molecular FormulaC63H61B2Br2F3I3N8O10
Molecular Weight1709.36 g/mol
Exact Mass1707.01
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.CC(I)(I)I.OB(O)c1cccc(F)c1
InChIInChI=1S/C18H17BFN2O4.C18H17FN2O2.C12H13BrN2O2.C7H5BrN2.C6H6BFO2.C2H3I3/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;1-2(3,4)5/h4-10,24H,1-3H3;4-11H,1-3H3;4-7H,1-3H3;1-4H,(H,9,10);1-4,9-10H;1H3
InChIKeyLUBJHRSAYYBYSU-UHFFFAOYSA-N
XLogP16.53
TPSA230.96 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001709.36
LogP ≤ 516.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158997331?
The IUPAC name of CID 158997331 (CID 158997331) is not available.
What is the SMILES notation for CID 158997331?
The canonical SMILES for CID 158997331 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.CC(I)(I)I.OB(O)c1cccc(F)c1.
What is the InChIKey of CID 158997331?
The InChIKey is LUBJHRSAYYBYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BFN2O4.C18H17FN2O2.C12H13BrN2O2.C7H5BrN2.C6H6BFO2.C2H3I3/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;1-2(3,4)5/h4-10,24H,1-3H3;4-11H,1-3H3;4-7H,1-3H3;1-4H,(H,9,10);1-4,9-10H;1H3.
What are the key properties of CID 158997331?
CID 158997331 has a molecular weight of 1709.36 g/mol, XLogP of 16.53, 5 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158997331 is sourced from PubChem (CID 158997331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).