CID 158664099

C62H62B2Br2F3N8O10 — CID 158664099

IUPAC—
SMILESBrc1ccnc2[nH]ccc12.C.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.CH4/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;1H4
InChIKeyQJCUBWQKXPSFEJ-UHFFFAOYSA-N
MW1317.65 g/mol
LogP14.21
Rot. Bonds5

About CID 158664099

CID 158664099 (PubChem CID 158664099) has the molecular formula C62H62B2Br2F3N8O10 and a molecular weight of 1317.65 g/mol.

Molecular Properties

Compound NameCID 158664099
PubChem CID158664099
Molecular FormulaC62H62B2Br2F3N8O10
Molecular Weight1317.65 g/mol
Exact Mass1315.31
IUPAC Name—
SMILESBrc1ccnc2[nH]ccc12.C.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.CH4/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;1H4
InChIKeyQJCUBWQKXPSFEJ-UHFFFAOYSA-N
XLogP14.21
TPSA230.96 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.65
LogP ≤ 514.21
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 158664099?
The IUPAC name of CID 158664099 (CID 158664099) is not available.
What is the SMILES notation for CID 158664099?
The canonical SMILES for CID 158664099 is Brc1ccnc2[nH]ccc12.C.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 158664099?
The InChIKey is QJCUBWQKXPSFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BFN2O4.C18H17FN2O2.C12H13BrN2O2.C7H5BrN2.C6H6BFO2.CH4/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;1H4.
What are the key properties of CID 158664099?
CID 158664099 has a molecular weight of 1317.65 g/mol, XLogP of 14.21, 5 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158664099 is sourced from PubChem (CID 158664099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).