CID 153495304

Name: CID 153495304 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₇H₂₅BN₅Pd-3 — CID 153495304

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

IUPAC—

SMILESCn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(N4C=CN(c5ccccc5)[CH-]4)[c-]c3N12.[Pd]

InChIInChI=1S/C37H25BN5.Pd/c1-40-20-19-39-37(40)26-15-17-31-29-11-5-7-13-33(29)38-34-14-8-6-12-30(34)32-18-16-28(24-36(32)43(38)35(31)23-26)42-22-21-41(25-42)27-9-3-2-4-10-27;/h2-22,25H,1H3;/q-3;

InChIKeyYHEMFTGFDUPMCE-UHFFFAOYSA-N

MW656.87 g/mol

LogP6.51

Rot. Bonds3

About CID 153495304

CID 153495304 (PubChem CID 153495304) has the molecular formula C₃₇H₂₅BN₅Pd-3 and a molecular weight of 656.87 g/mol.

Molecular Properties

Compound Name	CID 153495304
PubChem CID	153495304
Molecular Formula	C₃₇H₂₅BN₅Pd-3
Molecular Weight	656.87 g/mol
Exact Mass	656.13
IUPAC Name	—
SMILES	Cn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(N4C=CN(c5ccccc5)[CH-]4)[c-]c3N12.[Pd]
InChI	InChI=1S/C37H25BN5.Pd/c1-40-20-19-39-37(40)26-15-17-31-29-11-5-7-13-33(29)38-34-14-8-6-12-30(34)32-18-16-28(24-36(32)43(38)35(31)23-26)42-22-21-41(25-42)27-9-3-2-4-10-27;/h2-22,25H,1H3;/q-3;
InChIKey	YHEMFTGFDUPMCE-UHFFFAOYSA-N
XLogP	6.51
TPSA	27.54 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.87
LogP ≤ 5	6.51
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 153495304?

The IUPAC name of CID 153495304 (CID 153495304) is not available.

What is the SMILES notation for CID 153495304?

The canonical SMILES for CID 153495304 is Cn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(N4C=CN(c5ccccc5)[CH-]4)[c-]c3N12.[Pd].

What is the InChIKey of CID 153495304?

The InChIKey is YHEMFTGFDUPMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25BN5.Pd/c1-40-20-19-39-37(40)26-15-17-31-29-11-5-7-13-33(29)38-34-14-8-6-12-30(34)32-18-16-28(24-36(32)43(38)35(31)23-26)42-22-21-41(25-42)27-9-3-2-4-10-27;/h2-22,25H,1H3;/q-3;.

What are the key properties of CID 153495304?

CID 153495304 has a molecular weight of 656.87 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 153495304 is sourced from PubChem (CID 153495304), 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 153495304 — identifiers, structure, computed properties (public domain)

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