CID 58036380

C24H18B2N6Pt — CID 58036380

IUPAC—
SMILES[B]1N(/C=C\N2[B]N(c3ccccn3)c3ccccc32)c2ccccc2N1c1ccccn1.[Pt]
InChIInChI=1S/C24H18B2N6.Pt/c1-3-11-21-19(9-1)29(25-31(21)23-13-5-7-15-27-23)17-18-30-20-10-2-4-12-22(20)32(26-30)24-14-6-8-16-28-24;/h1-18H;/b18-17-;
InChIKeyKGYMQHRDDVVLFZ-YBFBCAGJSA-N
MW607.15 g/mol
LogP4.63
Rot. Bonds4

About CID 58036380

CID 58036380 (PubChem CID 58036380) has the molecular formula C24H18B2N6Pt and a molecular weight of 607.15 g/mol.

Molecular Properties

Compound NameCID 58036380
PubChem CID58036380
Molecular FormulaC24H18B2N6Pt
Molecular Weight607.15 g/mol
Exact Mass607.14
IUPAC Name—
SMILES[B]1N(/C=C\N2[B]N(c3ccccn3)c3ccccc32)c2ccccc2N1c1ccccn1.[Pt]
InChIInChI=1S/C24H18B2N6.Pt/c1-3-11-21-19(9-1)29(25-31(21)23-13-5-7-15-27-23)17-18-30-20-10-2-4-12-22(20)32(26-30)24-14-6-8-16-28-24;/h1-18H;/b18-17-;
InChIKeyKGYMQHRDDVVLFZ-YBFBCAGJSA-N
XLogP4.63
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.15
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58036380?
The IUPAC name of CID 58036380 (CID 58036380) is not available.
What is the SMILES notation for CID 58036380?
The canonical SMILES for CID 58036380 is [B]1N(/C=C\N2[B]N(c3ccccn3)c3ccccc32)c2ccccc2N1c1ccccn1.[Pt].
What is the InChIKey of CID 58036380?
The InChIKey is KGYMQHRDDVVLFZ-YBFBCAGJSA-N. The full InChI is InChI=1S/C24H18B2N6.Pt/c1-3-11-21-19(9-1)29(25-31(21)23-13-5-7-15-27-23)17-18-30-20-10-2-4-12-22(20)32(26-30)24-14-6-8-16-28-24;/h1-18H;/b18-17-;.
What are the key properties of CID 58036380?
CID 58036380 has a molecular weight of 607.15 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036380 is sourced from PubChem (CID 58036380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).