CID 157332455

C59H59B2Br2N4O13 — CID 157332455

IUPAC—
SMILESBrc1cccc2[nH]ccc12.CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3ccoc3)cccc21.CC(C)(C)OC(=O)n1ccc2c(-c3ccoc3)cccc21.CC(C)(C)OC(=O)n1ccc2c(Br)cccc21.OB(O)c1ccoc1
InChIInChI=1S/C17H17BNO5.C17H17NO3.C13H14BrNO2.C8H6BrN.C4H5BO3/c1-17(2,3)23-16(20)19-14-6-4-5-12(11-7-8-22-10-11)13(14)9-15(19)24-18-21;1-17(2,3)21-16(19)18-9-7-14-13(5-4-6-15(14)18)12-8-10-20-11-12;1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15;9-7-2-1-3-8-6(7)4-5-10-8;6-5(7)4-1-2-8-3-4/h4-10,21H,1-3H3;4-11H,1-3H3;4-8H,1-3H3;1-5,10H;1-3,6-7H
InChIKeyFQSVRWGIEDWONH-UHFFFAOYSA-N
MW1213.57 g/mol
LogP14.35
Rot. Bonds5

About CID 157332455

CID 157332455 (PubChem CID 157332455) has the molecular formula C59H59B2Br2N4O13 and a molecular weight of 1213.57 g/mol.

Molecular Properties

Compound NameCID 157332455
PubChem CID157332455
Molecular FormulaC59H59B2Br2N4O13
Molecular Weight1213.57 g/mol
Exact Mass1211.26
IUPAC Name—
SMILESBrc1cccc2[nH]ccc12.CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3ccoc3)cccc21.CC(C)(C)OC(=O)n1ccc2c(-c3ccoc3)cccc21.CC(C)(C)OC(=O)n1ccc2c(Br)cccc21.OB(O)c1ccoc1
InChIInChI=1S/C17H17BNO5.C17H17NO3.C13H14BrNO2.C8H6BrN.C4H5BO3/c1-17(2,3)23-16(20)19-14-6-4-5-12(11-7-8-22-10-11)13(14)9-15(19)24-18-21;1-17(2,3)21-16(19)18-9-7-14-13(5-4-6-15(14)18)12-8-10-20-11-12;1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15;9-7-2-1-3-8-6(7)4-5-10-8;6-5(7)4-1-2-8-3-4/h4-10,21H,1-3H3;4-11H,1-3H3;4-8H,1-3H3;1-5,10H;1-3,6-7H
InChIKeyFQSVRWGIEDWONH-UHFFFAOYSA-N
XLogP14.35
TPSA218.82 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.57
LogP ≤ 514.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 157332455?
The IUPAC name of CID 157332455 (CID 157332455) is not available.
What is the SMILES notation for CID 157332455?
The canonical SMILES for CID 157332455 is Brc1cccc2[nH]ccc12.CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3ccoc3)cccc21.CC(C)(C)OC(=O)n1ccc2c(-c3ccoc3)cccc21.CC(C)(C)OC(=O)n1ccc2c(Br)cccc21.OB(O)c1ccoc1.
What is the InChIKey of CID 157332455?
The InChIKey is FQSVRWGIEDWONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BNO5.C17H17NO3.C13H14BrNO2.C8H6BrN.C4H5BO3/c1-17(2,3)23-16(20)19-14-6-4-5-12(11-7-8-22-10-11)13(14)9-15(19)24-18-21;1-17(2,3)21-16(19)18-9-7-14-13(5-4-6-15(14)18)12-8-10-20-11-12;1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15;9-7-2-1-3-8-6(7)4-5-10-8;6-5(7)4-1-2-8-3-4/h4-10,21H,1-3H3;4-11H,1-3H3;4-8H,1-3H3;1-5,10H;1-3,6-7H.
What are the key properties of CID 157332455?
CID 157332455 has a molecular weight of 1213.57 g/mol, XLogP of 14.35, 5 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157332455 is sourced from PubChem (CID 157332455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).