CID 158158887

C53H45B24NO7S — CID 158158887

IUPAC—
SMILESC.[B]c1c([B])c(C(=O)NC)c([B])c([B])c1C.[B]c1c([B])c(C(=O)OC)c([B])c([B])c1C.[B]c1c([B])c(C)c([B])c([B])c1C.[B]c1c([B])c(CC)c([B])c([B])c1C.[B]c1c([B])c(COC)c([B])c([B])c1C.[B]c1c([B])c(S(=O)(=O)OC)c([B])c([B])c1C
InChIInChI=1S/C9H7B4NO.C9H6B4O2.C9H8B4O.C9H8B4.C8H6B4O3S.C8H6B4.CH4/c1-3-5(10)7(12)4(9(15)14-2)8(13)6(3)11;1-3-5(10)7(12)4(9(14)15-2)8(13)6(3)11;1-4-6(10)8(12)5(3-14-2)9(13)7(4)11;1-3-5-8(12)6(10)4(2)7(11)9(5)13;1-3-4(9)6(11)8(7(12)5(3)10)16(13,14)15-2;1-3-5(9)7(11)4(2)8(12)6(3)10;/h1-2H3,(H,14,15);1-2H3;3H2,1-2H3;3H2,1-2H3;1-2H3;1-2H3;1H4
InChIKeyNUPAZQUWFYLIGQ-UHFFFAOYSA-N
MW1099.50 g/mol
LogP-16.84
Rot. Bonds7

About CID 158158887

CID 158158887 (PubChem CID 158158887) has the molecular formula C53H45B24NO7S and a molecular weight of 1099.50 g/mol.

Molecular Properties

Compound NameCID 158158887
PubChem CID158158887
Molecular FormulaC53H45B24NO7S
Molecular Weight1099.50 g/mol
Exact Mass1103.52
IUPAC Name—
SMILESC.[B]c1c([B])c(C(=O)NC)c([B])c([B])c1C.[B]c1c([B])c(C(=O)OC)c([B])c([B])c1C.[B]c1c([B])c(C)c([B])c([B])c1C.[B]c1c([B])c(CC)c([B])c([B])c1C.[B]c1c([B])c(COC)c([B])c([B])c1C.[B]c1c([B])c(S(=O)(=O)OC)c([B])c([B])c1C
InChIInChI=1S/C9H7B4NO.C9H6B4O2.C9H8B4O.C9H8B4.C8H6B4O3S.C8H6B4.CH4/c1-3-5(10)7(12)4(9(15)14-2)8(13)6(3)11;1-3-5(10)7(12)4(9(14)15-2)8(13)6(3)11;1-4-6(10)8(12)5(3-14-2)9(13)7(4)11;1-3-5-8(12)6(10)4(2)7(11)9(5)13;1-3-4(9)6(11)8(7(12)5(3)10)16(13,14)15-2;1-3-5(9)7(11)4(2)8(12)6(3)10;/h1-2H3,(H,14,15);1-2H3;3H2,1-2H3;3H2,1-2H3;1-2H3;1-2H3;1H4
InChIKeyNUPAZQUWFYLIGQ-UHFFFAOYSA-N
XLogP-16.84
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001099.50
LogP ≤ 5-16.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158158887?
The IUPAC name of CID 158158887 (CID 158158887) is not available.
What is the SMILES notation for CID 158158887?
The canonical SMILES for CID 158158887 is C.[B]c1c([B])c(C(=O)NC)c([B])c([B])c1C.[B]c1c([B])c(C(=O)OC)c([B])c([B])c1C.[B]c1c([B])c(C)c([B])c([B])c1C.[B]c1c([B])c(CC)c([B])c([B])c1C.[B]c1c([B])c(COC)c([B])c([B])c1C.[B]c1c([B])c(S(=O)(=O)OC)c([B])c([B])c1C.
What is the InChIKey of CID 158158887?
The InChIKey is NUPAZQUWFYLIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7B4NO.C9H6B4O2.C9H8B4O.C9H8B4.C8H6B4O3S.C8H6B4.CH4/c1-3-5(10)7(12)4(9(15)14-2)8(13)6(3)11;1-3-5(10)7(12)4(9(14)15-2)8(13)6(3)11;1-4-6(10)8(12)5(3-14-2)9(13)7(4)11;1-3-5-8(12)6(10)4(2)7(11)9(5)13;1-3-4(9)6(11)8(7(12)5(3)10)16(13,14)15-2;1-3-5(9)7(11)4(2)8(12)6(3)10;/h1-2H3,(H,14,15);1-2H3;3H2,1-2H3;3H2,1-2H3;1-2H3;1-2H3;1H4.
What are the key properties of CID 158158887?
CID 158158887 has a molecular weight of 1099.50 g/mol, XLogP of -16.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158158887 is sourced from PubChem (CID 158158887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).