CID 153495432

C31H20BN4PdS-3 — CID 153495432

IUPAC—
SMILESCN1C=CN(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5nccs5)[c-]c4N23)[CH-]1.[Pd]
InChIInChI=1S/C31H20BN4S.Pd/c1-34-15-16-35(20-34)22-11-13-26-24-7-3-5-9-28(24)32-27-8-4-2-6-23(27)25-12-10-21(31-33-14-17-37-31)18-29(25)36(32)30(26)19-22;/h2-17,20H,1H3;/q-3;
InChIKeyMFHBYBRUUFVIPT-UHFFFAOYSA-N
MW597.83 g/mol
LogP5.66
Rot. Bonds2

About CID 153495432

CID 153495432 (PubChem CID 153495432) has the molecular formula C31H20BN4PdS-3 and a molecular weight of 597.83 g/mol.

Molecular Properties

Compound NameCID 153495432
PubChem CID153495432
Molecular FormulaC31H20BN4PdS-3
Molecular Weight597.83 g/mol
Exact Mass597.06
IUPAC Name—
SMILESCN1C=CN(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5nccs5)[c-]c4N23)[CH-]1.[Pd]
InChIInChI=1S/C31H20BN4S.Pd/c1-34-15-16-35(20-34)22-11-13-26-24-7-3-5-9-28(24)32-27-8-4-2-6-23(27)25-12-10-21(31-33-14-17-37-31)18-29(25)36(32)30(26)19-22;/h2-17,20H,1H3;/q-3;
InChIKeyMFHBYBRUUFVIPT-UHFFFAOYSA-N
XLogP5.66
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.83
LogP ≤ 55.66
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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Frequently Asked Questions

What is the IUPAC name of CID 153495432?
The IUPAC name of CID 153495432 (CID 153495432) is not available.
What is the SMILES notation for CID 153495432?
The canonical SMILES for CID 153495432 is CN1C=CN(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5nccs5)[c-]c4N23)[CH-]1.[Pd].
What is the InChIKey of CID 153495432?
The InChIKey is MFHBYBRUUFVIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BN4S.Pd/c1-34-15-16-35(20-34)22-11-13-26-24-7-3-5-9-28(24)32-27-8-4-2-6-23(27)25-12-10-21(31-33-14-17-37-31)18-29(25)36(32)30(26)19-22;/h2-17,20H,1H3;/q-3;.
What are the key properties of CID 153495432?
CID 153495432 has a molecular weight of 597.83 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153495432 is sourced from PubChem (CID 153495432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).