CID 159483552

C39H34B5F6N10+2 — CID 159483552

IUPAC—
SMILES[BH][n+]1cc2c([nH]1)-c1ccccc1CC2.[BH][n+]1cc2ccc3ccccc3c2[nH]1.[BH]n1ncc2ccccc21.[B]n1nc(C(F)(F)F)cc1C(F)(F)F.[B]n1nc(C)cc1C
InChIInChI=1S/C11H11BN2.C11H9BN2.C7H6BN2.C5HBF6N2.C5H7BN2/c2*12-14-7-9-6-5-8-3-1-2-4-10(8)11(9)13-14;8-10-7-4-2-1-3-6(7)5-9-10;6-14-3(5(10,11)12)1-2(13-14)4(7,8)9;1-4-3-5(2)8(6)7-4/h1-4,7,12-13H,5-6H2;1-7,12-13H;1-5,8H;1H;3H,1-2H3/q2*+1;;;
InChIKeyDZDDHZAOZLIWJB-UHFFFAOYSA-N
MW810.82 g/mol
LogP4.99
Rot. Bonds

About CID 159483552

CID 159483552 (PubChem CID 159483552) has the molecular formula C39H34B5F6N10+2 and a molecular weight of 810.82 g/mol.

Molecular Properties

Compound NameCID 159483552
PubChem CID159483552
Molecular FormulaC39H34B5F6N10+2
Molecular Weight810.82 g/mol
Exact Mass811.33
IUPAC Name—
SMILES[BH][n+]1cc2c([nH]1)-c1ccccc1CC2.[BH][n+]1cc2ccc3ccccc3c2[nH]1.[BH]n1ncc2ccccc21.[B]n1nc(C(F)(F)F)cc1C(F)(F)F.[B]n1nc(C)cc1C
InChIInChI=1S/C11H11BN2.C11H9BN2.C7H6BN2.C5HBF6N2.C5H7BN2/c2*12-14-7-9-6-5-8-3-1-2-4-10(8)11(9)13-14;8-10-7-4-2-1-3-6(7)5-9-10;6-14-3(5(10,11)12)1-2(13-14)4(7,8)9;1-4-3-5(2)8(6)7-4/h1-4,7,12-13H,5-6H2;1-7,12-13H;1-5,8H;1H;3H,1-2H3/q2*+1;;;
InChIKeyDZDDHZAOZLIWJB-UHFFFAOYSA-N
XLogP4.99
TPSA92.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500810.82
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 159483552?
The IUPAC name of CID 159483552 (CID 159483552) is not available.
What is the SMILES notation for CID 159483552?
The canonical SMILES for CID 159483552 is [BH][n+]1cc2c([nH]1)-c1ccccc1CC2.[BH][n+]1cc2ccc3ccccc3c2[nH]1.[BH]n1ncc2ccccc21.[B]n1nc(C(F)(F)F)cc1C(F)(F)F.[B]n1nc(C)cc1C.
What is the InChIKey of CID 159483552?
The InChIKey is DZDDHZAOZLIWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BN2.C11H9BN2.C7H6BN2.C5HBF6N2.C5H7BN2/c2*12-14-7-9-6-5-8-3-1-2-4-10(8)11(9)13-14;8-10-7-4-2-1-3-6(7)5-9-10;6-14-3(5(10,11)12)1-2(13-14)4(7,8)9;1-4-3-5(2)8(6)7-4/h1-4,7,12-13H,5-6H2;1-7,12-13H;1-5,8H;1H;3H,1-2H3/q2*+1;;;.
What are the key properties of CID 159483552?
CID 159483552 has a molecular weight of 810.82 g/mol, XLogP of 4.99, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159483552 is sourced from PubChem (CID 159483552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).