CID 162164837

C59H49BBrF9N7O19S3 — CID 162164837

IUPAC—
SMILESCOc1cccc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.COc1cccc(-c2ccccc2O)n1.COc1cccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.COc1cccc(Br)n1.O=S(=O)(OOOS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O
InChIInChI=1S/C20H16N4O2.C13H10F3NO4S.C12H11NO2.C6H6BO3.C6H6BrNO.C2F6O7S2/c1-26-19-8-4-7-16(23-19)15-6-3-2-5-14(15)13-9-10-18-22-11-17(20(21)25)24(18)12-13;1-20-12-8-4-6-10(17-12)9-5-2-3-7-11(9)21-22(18,19)13(14,15)16;1-15-12-8-4-6-10(13-12)9-5-2-3-7-11(9)14;8-5-3-1-2-4-6(5)10-7-9;1-9-6-4-2-3-5(7)8-6;3-1(4,5)16(9,10)14-13-15-17(11,12)2(6,7)8/h2-12H,1H3,(H2,21,25);2-8H,1H3;2-8,14H,1H3;1-4,8-9H;2-4H,1H3;
InChIKeyXWAYJCNJDBVMOS-UHFFFAOYSA-N
MW1517.97 g/mol
LogP11.33
Rot. Bonds17

About CID 162164837

CID 162164837 (PubChem CID 162164837) has the molecular formula C59H49BBrF9N7O19S3 and a molecular weight of 1517.97 g/mol.

Molecular Properties

Compound NameCID 162164837
PubChem CID162164837
Molecular FormulaC59H49BBrF9N7O19S3
Molecular Weight1517.97 g/mol
Exact Mass1516.14
IUPAC Name—
SMILESCOc1cccc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.COc1cccc(-c2ccccc2O)n1.COc1cccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.COc1cccc(Br)n1.O=S(=O)(OOOS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O
InChIInChI=1S/C20H16N4O2.C13H10F3NO4S.C12H11NO2.C6H6BO3.C6H6BrNO.C2F6O7S2/c1-26-19-8-4-7-16(23-19)15-6-3-2-5-14(15)13-9-10-18-22-11-17(20(21)25)24(18)12-13;1-20-12-8-4-6-10(17-12)9-5-2-3-7-11(9)21-22(18,19)13(14,15)16;1-15-12-8-4-6-10(13-12)9-5-2-3-7-11(9)14;8-5-3-1-2-4-6(5)10-7-9;1-9-6-4-2-3-5(7)8-6;3-1(4,5)16(9,10)14-13-15-17(11,12)2(6,7)8/h2-12H,1H3,(H2,21,25);2-8H,1H3;2-8,14H,1H3;1-4,8-9H;2-4H,1H3;
InChIKeyXWAYJCNJDBVMOS-UHFFFAOYSA-N
XLogP11.33
TPSA358.13 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001517.97
LogP ≤ 511.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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 162164837?
The IUPAC name of CID 162164837 (CID 162164837) is not available.
What is the SMILES notation for CID 162164837?
The canonical SMILES for CID 162164837 is COc1cccc(-c2ccccc2-c2ccc3ncc(C(N)=O)n3c2)n1.COc1cccc(-c2ccccc2O)n1.COc1cccc(-c2ccccc2OS(=O)(=O)C(F)(F)F)n1.COc1cccc(Br)n1.O=S(=O)(OOOS(=O)(=O)C(F)(F)F)C(F)(F)F.O[B]Oc1ccccc1O.
What is the InChIKey of CID 162164837?
The InChIKey is XWAYJCNJDBVMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2.C13H10F3NO4S.C12H11NO2.C6H6BO3.C6H6BrNO.C2F6O7S2/c1-26-19-8-4-7-16(23-19)15-6-3-2-5-14(15)13-9-10-18-22-11-17(20(21)25)24(18)12-13;1-20-12-8-4-6-10(17-12)9-5-2-3-7-11(9)21-22(18,19)13(14,15)16;1-15-12-8-4-6-10(13-12)9-5-2-3-7-11(9)14;8-5-3-1-2-4-6(5)10-7-9;1-9-6-4-2-3-5(7)8-6;3-1(4,5)16(9,10)14-13-15-17(11,12)2(6,7)8/h2-12H,1H3,(H2,21,25);2-8H,1H3;2-8,14H,1H3;1-4,8-9H;2-4H,1H3;.
What are the key properties of CID 162164837?
CID 162164837 has a molecular weight of 1517.97 g/mol, XLogP of 11.33, 17 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162164837 is sourced from PubChem (CID 162164837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).