CID 153495303

C32H18BN3OPd — CID 153495303

IUPAC—
SMILES[Pd+2].[c-]1c(-c2ccccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-c3ncco3)[c-]c21
InChIInChI=1S/C32H18BN3O.Pd/c1-3-9-27-23(7-1)25-14-12-21(29-11-5-6-16-34-29)19-30(25)36-31-20-22(32-35-17-18-37-32)13-15-26(31)24-8-2-4-10-28(24)33(27)36;/h1-18H;/q-2;+2
InChIKeyNZBPBUMNHDAFCP-UHFFFAOYSA-N
MW577.75 g/mol
LogP5.91
Rot. Bonds2

About CID 153495303

CID 153495303 (PubChem CID 153495303) has the molecular formula C32H18BN3OPd and a molecular weight of 577.75 g/mol.

Molecular Properties

Compound NameCID 153495303
PubChem CID153495303
Molecular FormulaC32H18BN3OPd
Molecular Weight577.75 g/mol
Exact Mass577.06
IUPAC Name—
SMILES[Pd+2].[c-]1c(-c2ccccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-c3ncco3)[c-]c21
InChIInChI=1S/C32H18BN3O.Pd/c1-3-9-27-23(7-1)25-14-12-21(29-11-5-6-16-34-29)19-30(25)36-31-20-22(32-35-17-18-37-32)13-15-26(31)24-8-2-4-10-28(24)33(27)36;/h1-18H;/q-2;+2
InChIKeyNZBPBUMNHDAFCP-UHFFFAOYSA-N
XLogP5.91
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 153495303?
The IUPAC name of CID 153495303 (CID 153495303) is not available.
What is the SMILES notation for CID 153495303?
The canonical SMILES for CID 153495303 is [Pd+2].[c-]1c(-c2ccccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-c3ncco3)[c-]c21.
What is the InChIKey of CID 153495303?
The InChIKey is NZBPBUMNHDAFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18BN3O.Pd/c1-3-9-27-23(7-1)25-14-12-21(29-11-5-6-16-34-29)19-30(25)36-31-20-22(32-35-17-18-37-32)13-15-26(31)24-8-2-4-10-28(24)33(27)36;/h1-18H;/q-2;+2.
What are the key properties of CID 153495303?
CID 153495303 has a molecular weight of 577.75 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153495303 is sourced from PubChem (CID 153495303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).