CID 158821631

C61H65B2Br2N4O13 — CID 158821631

IUPAC—
SMILESBrc1cccc2[nH]ccc12.CC.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.C2H6/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;1-2/h4-10,21H,1-3H3;4-11H,1-3H3;4-8H,1-3H3;1-5,10H;1-3,6-7H;1-2H3
InChIKeyVVFDBKVKTDOSPV-UHFFFAOYSA-N
MW1243.64 g/mol
LogP15.38
Rot. Bonds5

About CID 158821631

CID 158821631 (PubChem CID 158821631) has the molecular formula C61H65B2Br2N4O13 and a molecular weight of 1243.64 g/mol.

Molecular Properties

Compound NameCID 158821631
PubChem CID158821631
Molecular FormulaC61H65B2Br2N4O13
Molecular Weight1243.64 g/mol
Exact Mass1241.31
IUPAC Name—
SMILESBrc1cccc2[nH]ccc12.CC.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.C2H6/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;1-2/h4-10,21H,1-3H3;4-11H,1-3H3;4-8H,1-3H3;1-5,10H;1-3,6-7H;1-2H3
InChIKeyVVFDBKVKTDOSPV-UHFFFAOYSA-N
XLogP15.38
TPSA218.82 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.64
LogP ≤ 515.38
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 158821631?
The IUPAC name of CID 158821631 (CID 158821631) is not available.
What is the SMILES notation for CID 158821631?
The canonical SMILES for CID 158821631 is Brc1cccc2[nH]ccc12.CC.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 158821631?
The InChIKey is VVFDBKVKTDOSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BNO5.C17H17NO3.C13H14BrNO2.C8H6BrN.C4H5BO3.C2H6/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;1-2/h4-10,21H,1-3H3;4-11H,1-3H3;4-8H,1-3H3;1-5,10H;1-3,6-7H;1-2H3.
What are the key properties of CID 158821631?
CID 158821631 has a molecular weight of 1243.64 g/mol, XLogP of 15.38, 5 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158821631 is sourced from PubChem (CID 158821631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).