CID 153495350

C36H21BN4PtS — CID 153495350

IUPAC—
SMILES[Pt+2].[c-]1c(-c2nccs2)ccc2c1B1c3[c-]c(-n4cc(-c5ccccc5)cn4)ccc3-c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C36H21BN4S.Pt/c1-2-8-24(9-3-1)26-22-39-40(23-26)27-15-17-29-31-11-5-7-13-35(31)41-34-12-6-4-10-30(34)28-16-14-25(36-38-18-19-42-36)20-32(28)37(41)33(29)21-27;/h1-19,22-23H;/q-2;+2
InChIKeyDQQODDJYYUSAFS-UHFFFAOYSA-N
MW747.55 g/mol
LogP7.17
Rot. Bonds3

About CID 153495350

CID 153495350 (PubChem CID 153495350) has the molecular formula C36H21BN4PtS and a molecular weight of 747.55 g/mol.

Molecular Properties

Compound NameCID 153495350
PubChem CID153495350
Molecular FormulaC36H21BN4PtS
Molecular Weight747.55 g/mol
Exact Mass747.12
IUPAC Name—
SMILES[Pt+2].[c-]1c(-c2nccs2)ccc2c1B1c3[c-]c(-n4cc(-c5ccccc5)cn4)ccc3-c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C36H21BN4S.Pt/c1-2-8-24(9-3-1)26-22-39-40(23-26)27-15-17-29-31-11-5-7-13-35(31)41-34-12-6-4-10-30(34)28-16-14-25(36-38-18-19-42-36)20-32(28)37(41)33(29)21-27;/h1-19,22-23H;/q-2;+2
InChIKeyDQQODDJYYUSAFS-UHFFFAOYSA-N
XLogP7.17
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.55
LogP ≤ 57.17
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 153495350?
The IUPAC name of CID 153495350 (CID 153495350) is not available.
What is the SMILES notation for CID 153495350?
The canonical SMILES for CID 153495350 is [Pt+2].[c-]1c(-c2nccs2)ccc2c1B1c3[c-]c(-n4cc(-c5ccccc5)cn4)ccc3-c3ccccc3N1c1ccccc1-2.
What is the InChIKey of CID 153495350?
The InChIKey is DQQODDJYYUSAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21BN4S.Pt/c1-2-8-24(9-3-1)26-22-39-40(23-26)27-15-17-29-31-11-5-7-13-35(31)41-34-12-6-4-10-30(34)28-16-14-25(36-38-18-19-42-36)20-32(28)37(41)33(29)21-27;/h1-19,22-23H;/q-2;+2.
What are the key properties of CID 153495350?
CID 153495350 has a molecular weight of 747.55 g/mol, XLogP of 7.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153495350 is sourced from PubChem (CID 153495350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).