CID 153495304

C37H25BN5Pd-3 — CID 153495304

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 NameCID 153495304
PubChem CID153495304
Molecular FormulaC37H25BN5Pd-3
Molecular Weight656.87 g/mol
Exact Mass656.13
IUPAC Name—
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
XLogP6.51
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 56.51
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 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).