CID 153495441

C35H23BN5Pd-3 — CID 153495441

IUPAC—
SMILESCN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-n5cccn5)[c-]c4N23)c2ccccc21.[Pd]
InChIInChI=1S/C35H23BN5.Pd/c1-38-23-39(33-14-7-6-13-32(33)38)24-15-17-28-26-9-2-4-11-30(26)36-31-12-5-3-10-27(31)29-18-16-25(40-20-8-19-37-40)22-35(29)41(36)34(28)21-24;/h2-20,23H,1H3;/q-3;
InChIKeyNVCWXLTYHWGANU-UHFFFAOYSA-N
MW630.84 g/mol
LogP6.08
Rot. Bonds2

About CID 153495441

CID 153495441 (PubChem CID 153495441) has the molecular formula C35H23BN5Pd-3 and a molecular weight of 630.84 g/mol.

Molecular Properties

Compound NameCID 153495441
PubChem CID153495441
Molecular FormulaC35H23BN5Pd-3
Molecular Weight630.84 g/mol
Exact Mass630.11
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-n5cccn5)[c-]c4N23)c2ccccc21.[Pd]
InChIInChI=1S/C35H23BN5.Pd/c1-38-23-39(33-14-7-6-13-32(33)38)24-15-17-28-26-9-2-4-11-30(26)36-31-12-5-3-10-27(31)29-18-16-25(40-20-8-19-37-40)22-35(29)41(36)34(28)21-24;/h2-20,23H,1H3;/q-3;
InChIKeyNVCWXLTYHWGANU-UHFFFAOYSA-N
XLogP6.08
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 56.08
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'}

Analyze CID 153495441 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 153495441?
The IUPAC name of CID 153495441 (CID 153495441) is not available.
What is the SMILES notation for CID 153495441?
The canonical SMILES for CID 153495441 is CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(-n5cccn5)[c-]c4N23)c2ccccc21.[Pd].
What is the InChIKey of CID 153495441?
The InChIKey is NVCWXLTYHWGANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23BN5.Pd/c1-38-23-39(33-14-7-6-13-32(33)38)24-15-17-28-26-9-2-4-11-30(26)36-31-12-5-3-10-27(31)29-18-16-25(40-20-8-19-37-40)22-35(29)41(36)34(28)21-24;/h2-20,23H,1H3;/q-3;.
What are the key properties of CID 153495441?
CID 153495441 has a molecular weight of 630.84 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153495441 is sourced from PubChem (CID 153495441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).