CID 153495280

C32H24BN5Pt — CID 153495280

IUPAC—
SMILESCN1C=CN(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(N5C=CN(C)[CH-]5)[c-]c4N23)[CH-]1.[Pt+4]
InChIInChI=1S/C32H24BN5.Pt/c1-34-15-17-36(21-34)23-11-13-27-25-7-3-5-9-29(25)33-30-10-6-4-8-26(30)28-14-12-24(37-18-16-35(2)22-37)20-32(28)38(33)31(27)19-23;/h3-18,21-22H,1-2H3;/q-4;+4
InChIKeyYVBVFOVKEWJBRC-UHFFFAOYSA-N
MW684.47 g/mol
LogP4.87
Rot. Bonds2

About CID 153495280

CID 153495280 (PubChem CID 153495280) has the molecular formula C32H24BN5Pt and a molecular weight of 684.47 g/mol.

Molecular Properties

Compound NameCID 153495280
PubChem CID153495280
Molecular FormulaC32H24BN5Pt
Molecular Weight684.47 g/mol
Exact Mass684.18
IUPAC Name—
SMILESCN1C=CN(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(N5C=CN(C)[CH-]5)[c-]c4N23)[CH-]1.[Pt+4]
InChIInChI=1S/C32H24BN5.Pt/c1-34-15-17-36(21-34)23-11-13-27-25-7-3-5-9-29(25)33-30-10-6-4-8-26(30)28-14-12-24(37-18-16-35(2)22-37)20-32(28)38(33)31(27)19-23;/h3-18,21-22H,1-2H3;/q-4;+4
InChIKeyYVBVFOVKEWJBRC-UHFFFAOYSA-N
XLogP4.87
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.47
LogP ≤ 54.87
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 153495280 with MolForge

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

Launch Full Analysis

Related Compounds

CID 153495595
CID 153495595
CID 153495432
CID 153495432
CID 153495264
CID 153495264
CID 153495304
CID 153495304
CID 153495473
CID 153495473
CID 162293438
CID 162293438
CID 153495441
CID 153495441
CID 162273396
CID 162273396
CID 162273385
CID 162273385
CID 153495573
CID 153495573
CID 153495443
CID 153495443
CID 162274954
CID 162274954

Frequently Asked Questions

What is the IUPAC name of CID 153495280?
The IUPAC name of CID 153495280 (CID 153495280) is not available.
What is the SMILES notation for CID 153495280?
The canonical SMILES for CID 153495280 is CN1C=CN(c2[c-]c3c(cc2)-c2ccccc2B2c4ccccc4-c4ccc(N5C=CN(C)[CH-]5)[c-]c4N23)[CH-]1.[Pt+4].
What is the InChIKey of CID 153495280?
The InChIKey is YVBVFOVKEWJBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BN5.Pt/c1-34-15-17-36(21-34)23-11-13-27-25-7-3-5-9-29(25)33-30-10-6-4-8-26(30)28-14-12-24(37-18-16-35(2)22-37)20-32(28)38(33)31(27)19-23;/h3-18,21-22H,1-2H3;/q-4;+4.
What are the key properties of CID 153495280?
CID 153495280 has a molecular weight of 684.47 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153495280 is sourced from PubChem (CID 153495280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).