CID 159951195

C38H35B3BrN2O9 — CID 159951195

IUPAC—
SMILESC=C[B]O.C=C[B]O.C=C[B]O.C=Cc1cn(-c2ccc(O)cc2)c(=O)c2ccc(O)cc12.O=c1c2ccc(O)cc2c(Br)cn1-c1ccc(O)cc1
InChIInChI=1S/C17H13NO3.C15H10BrNO3.3C2H4BO/c1-2-11-10-18(12-3-5-13(19)6-4-12)17(21)15-8-7-14(20)9-16(11)15;16-14-8-17(9-1-3-10(18)4-2-9)15(20)12-6-5-11(19)7-13(12)14;3*1-2-3-4/h2-10,19-20H,1H2;1-8,18-19H;3*2,4H,1H2
InChIKeyARFKUOKQSTXWFB-UHFFFAOYSA-N
MW776.04 g/mol
LogP5.43
Rot. Bonds6

About CID 159951195

CID 159951195 (PubChem CID 159951195) has the molecular formula C38H35B3BrN2O9 and a molecular weight of 776.04 g/mol.

Molecular Properties

Compound NameCID 159951195
PubChem CID159951195
Molecular FormulaC38H35B3BrN2O9
Molecular Weight776.04 g/mol
Exact Mass775.18
IUPAC Name—
SMILESC=C[B]O.C=C[B]O.C=C[B]O.C=Cc1cn(-c2ccc(O)cc2)c(=O)c2ccc(O)cc12.O=c1c2ccc(O)cc2c(Br)cn1-c1ccc(O)cc1
InChIInChI=1S/C17H13NO3.C15H10BrNO3.3C2H4BO/c1-2-11-10-18(12-3-5-13(19)6-4-12)17(21)15-8-7-14(20)9-16(11)15;16-14-8-17(9-1-3-10(18)4-2-9)15(20)12-6-5-11(19)7-13(12)14;3*1-2-3-4/h2-10,19-20H,1H2;1-8,18-19H;3*2,4H,1H2
InChIKeyARFKUOKQSTXWFB-UHFFFAOYSA-N
XLogP5.43
TPSA185.61 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500776.04
LogP ≤ 55.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159951195?
The IUPAC name of CID 159951195 (CID 159951195) is not available.
What is the SMILES notation for CID 159951195?
The canonical SMILES for CID 159951195 is C=C[B]O.C=C[B]O.C=C[B]O.C=Cc1cn(-c2ccc(O)cc2)c(=O)c2ccc(O)cc12.O=c1c2ccc(O)cc2c(Br)cn1-c1ccc(O)cc1.
What is the InChIKey of CID 159951195?
The InChIKey is ARFKUOKQSTXWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3.C15H10BrNO3.3C2H4BO/c1-2-11-10-18(12-3-5-13(19)6-4-12)17(21)15-8-7-14(20)9-16(11)15;16-14-8-17(9-1-3-10(18)4-2-9)15(20)12-6-5-11(19)7-13(12)14;3*1-2-3-4/h2-10,19-20H,1H2;1-8,18-19H;3*2,4H,1H2.
What are the key properties of CID 159951195?
CID 159951195 has a molecular weight of 776.04 g/mol, XLogP of 5.43, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159951195 is sourced from PubChem (CID 159951195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).