CID 153495586

C31H18BN5Pd — CID 153495586

IUPAC—
SMILES[Pd+2].[c-]1c(-c2ccccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3ccnn3)[c-]c21
InChIInChI=1S/C31H18BN5.Pd/c1-3-9-27-23(7-1)25-14-12-21(29-11-5-6-16-33-29)19-30(25)37-31-20-22(36-18-17-34-35-36)13-15-26(31)24-8-2-4-10-28(24)32(27)37;/h1-18H;/q-2;+2
InChIKeyNIRBUBSUJPVCRT-UHFFFAOYSA-N
MW577.75 g/mol
LogP4.83
Rot. Bonds2

About CID 153495586

CID 153495586 (PubChem CID 153495586) has the molecular formula C31H18BN5Pd and a molecular weight of 577.75 g/mol.

Molecular Properties

Compound NameCID 153495586
PubChem CID153495586
Molecular FormulaC31H18BN5Pd
Molecular Weight577.75 g/mol
Exact Mass577.07
IUPAC Name—
SMILES[Pd+2].[c-]1c(-c2ccccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3ccnn3)[c-]c21
InChIInChI=1S/C31H18BN5.Pd/c1-3-9-27-23(7-1)25-14-12-21(29-11-5-6-16-33-29)19-30(25)37-31-20-22(36-18-17-34-35-36)13-15-26(31)24-8-2-4-10-28(24)32(27)37;/h1-18H;/q-2;+2
InChIKeyNIRBUBSUJPVCRT-UHFFFAOYSA-N
XLogP4.83
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.75
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 153495292
CID 153495292
CID 162293438
CID 162293438
CID 153495443
CID 153495443
CID 162273396
CID 162273396
CID 153495573
CID 153495573
CID 162273385
CID 162273385
CID 162273392
CID 162273392
11-pyridin-2-yl-17-(triazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene
CID 153495299
CID 162274924
CID 162274924
CID 153495264
CID 153495264
CID 153495441
CID 153495441
CID 153495432
CID 153495432

Frequently Asked Questions

What is the IUPAC name of CID 153495586?
The IUPAC name of CID 153495586 (CID 153495586) is not available.
What is the SMILES notation for CID 153495586?
The canonical SMILES for CID 153495586 is [Pd+2].[c-]1c(-c2ccccn2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3ccnn3)[c-]c21.
What is the InChIKey of CID 153495586?
The InChIKey is NIRBUBSUJPVCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18BN5.Pd/c1-3-9-27-23(7-1)25-14-12-21(29-11-5-6-16-33-29)19-30(25)37-31-20-22(36-18-17-34-35-36)13-15-26(31)24-8-2-4-10-28(24)32(27)37;/h1-18H;/q-2;+2.
What are the key properties of CID 153495586?
CID 153495586 has a molecular weight of 577.75 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153495586 is sourced from PubChem (CID 153495586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).