CID 157175446

C34H40BN4O2Y2-2 — CID 157175446

IUPAC—
SMILESCc1ccc(N2CCN(c3cc[c-]cc3)CC2)cc1.Cc1ccc(N2CCNCC2)cc1.O[B]Oc1cc[c-]cc1.[Y].[Y]
InChIInChI=1S/C17H19N2.C11H16N2.C6H5BO2.2Y/c1-15-7-9-17(10-8-15)19-13-11-18(12-14-19)16-5-3-2-4-6-16;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;8-7-9-6-4-2-1-3-5-6;;/h3-10H,11-14H2,1H3;2-5,12H,6-9H2,1H3;2-5,8H;;/q-1;;-1;;
InChIKeyXZGSRUZPHBOQOL-UHFFFAOYSA-N
MW725.34 g/mol
LogP4.91
Rot. Bonds5

About CID 157175446

CID 157175446 (PubChem CID 157175446) has the molecular formula C34H40BN4O2Y2-2 and a molecular weight of 725.34 g/mol.

Molecular Properties

Compound NameCID 157175446
PubChem CID157175446
Molecular FormulaC34H40BN4O2Y2-2
Molecular Weight725.34 g/mol
Exact Mass725.14
IUPAC Name—
SMILESCc1ccc(N2CCN(c3cc[c-]cc3)CC2)cc1.Cc1ccc(N2CCNCC2)cc1.O[B]Oc1cc[c-]cc1.[Y].[Y]
InChIInChI=1S/C17H19N2.C11H16N2.C6H5BO2.2Y/c1-15-7-9-17(10-8-15)19-13-11-18(12-14-19)16-5-3-2-4-6-16;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;8-7-9-6-4-2-1-3-5-6;;/h3-10H,11-14H2,1H3;2-5,12H,6-9H2,1H3;2-5,8H;;/q-1;;-1;;
InChIKeyXZGSRUZPHBOQOL-UHFFFAOYSA-N
XLogP4.91
TPSA51.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.34
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157175446?
The IUPAC name of CID 157175446 (CID 157175446) is not available.
What is the SMILES notation for CID 157175446?
The canonical SMILES for CID 157175446 is Cc1ccc(N2CCN(c3cc[c-]cc3)CC2)cc1.Cc1ccc(N2CCNCC2)cc1.O[B]Oc1cc[c-]cc1.[Y].[Y].
What is the InChIKey of CID 157175446?
The InChIKey is XZGSRUZPHBOQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2.C11H16N2.C6H5BO2.2Y/c1-15-7-9-17(10-8-15)19-13-11-18(12-14-19)16-5-3-2-4-6-16;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;8-7-9-6-4-2-1-3-5-6;;/h3-10H,11-14H2,1H3;2-5,12H,6-9H2,1H3;2-5,8H;;/q-1;;-1;;.
What are the key properties of CID 157175446?
CID 157175446 has a molecular weight of 725.34 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157175446 is sourced from PubChem (CID 157175446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).