CID 153495560

C33H21BN4Pd — CID 153495560

IUPAC—
SMILESCn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1N1B2c2[c-]c(-c3ccccn3)ccc2-c2ccccc21.[Pd+2]
InChIInChI=1S/C33H21BN4.Pd/c1-37-19-18-36-33(37)23-14-16-25-27-9-3-5-12-32(27)38-31-11-4-2-8-26(31)24-15-13-22(30-10-6-7-17-35-30)20-28(24)34(38)29(25)21-23;/h2-19H,1H3;/q-2;+2
InChIKeyRWJGTDWDICPXHM-UHFFFAOYSA-N
MW590.79 g/mol
LogP5.65
Rot. Bonds2

About CID 153495560

CID 153495560 (PubChem CID 153495560) has the molecular formula C33H21BN4Pd and a molecular weight of 590.79 g/mol.

Molecular Properties

Compound NameCID 153495560
PubChem CID153495560
Molecular FormulaC33H21BN4Pd
Molecular Weight590.79 g/mol
Exact Mass590.09
IUPAC Name—
SMILESCn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1N1B2c2[c-]c(-c3ccccn3)ccc2-c2ccccc21.[Pd+2]
InChIInChI=1S/C33H21BN4.Pd/c1-37-19-18-36-33(37)23-14-16-25-27-9-3-5-12-32(27)38-31-11-4-2-8-26(31)24-15-13-22(30-10-6-7-17-35-30)20-28(24)34(38)29(25)21-23;/h2-19H,1H3;/q-2;+2
InChIKeyRWJGTDWDICPXHM-UHFFFAOYSA-N
XLogP5.65
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.79
LogP ≤ 55.65
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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Related Compounds

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CID 162274928
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dichloroosmium;bis(2-(1-methylimidazol-2-yl)pyridine)
CID 23534671
CID 153495443
CID 153495443
CID 163560290
CID 163560290
CID 162273385
CID 162273385
CID 153495304
CID 153495304
1-methyl-2-[3-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]imidazole;palladium(2+)
CID 162451604
CID 169292617
CID 169292617
2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-3-methoxyphenyl]pyridine
CID 166806235
CID 153495586
CID 153495586
CID 163697809
CID 163697809

Frequently Asked Questions

What is the IUPAC name of CID 153495560?
The IUPAC name of CID 153495560 (CID 153495560) is not available.
What is the SMILES notation for CID 153495560?
The canonical SMILES for CID 153495560 is Cn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1N1B2c2[c-]c(-c3ccccn3)ccc2-c2ccccc21.[Pd+2].
What is the InChIKey of CID 153495560?
The InChIKey is RWJGTDWDICPXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21BN4.Pd/c1-37-19-18-36-33(37)23-14-16-25-27-9-3-5-12-32(27)38-31-11-4-2-8-26(31)24-15-13-22(30-10-6-7-17-35-30)20-28(24)34(38)29(25)21-23;/h2-19H,1H3;/q-2;+2.
What are the key properties of CID 153495560?
CID 153495560 has a molecular weight of 590.79 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153495560 is sourced from PubChem (CID 153495560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).