CID 153495432

Name: CID 153495432 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₁H₂₀BN₄PdS-3 — CID 153495432

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	CID 153495432
PubChem CID	153495432
Molecular Formula	C₃₁H₂₀BN₄PdS-3
Molecular Weight	597.83 g/mol
Exact Mass	597.06
IUPAC Name	—
SMILES	CN1C=CN(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-c5nccs5)[c-]c4N23)[CH-]1.[Pd]
InChI	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;
InChIKey	MFHBYBRUUFVIPT-UHFFFAOYSA-N
XLogP	5.66
TPSA	22.61 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.83
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 153495432 — identifiers, structure, computed properties (public domain)

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