CID 153428906

C46H24N4OPtS2 — CID 153428906

IUPAC—
SMILES[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)sc2ccccc24)ccc2c3c4c(ccc3n(-c3ccccn3)c12)sc1ccccc14
InChIInChI=1S/C46H24N4OS2.Pt/c1-3-11-37-31(9-1)45-39(52-37)21-19-33-43(45)29-17-15-27(25-35(29)49(33)41-13-5-7-23-47-41)51-28-16-18-30-36(26-28)50(42-14-6-8-24-48-42)34-20-22-40-46(44(30)34)32-10-2-4-12-38(32)53-40;/h1-24H;/q-2;+2
InChIKeyKYBGVXGBBPEJNE-UHFFFAOYSA-N
MW907.94 g/mol
LogP12.80
Rot. Bonds4

About CID 153428906

CID 153428906 (PubChem CID 153428906) has the molecular formula C46H24N4OPtS2 and a molecular weight of 907.94 g/mol.

Molecular Properties

Compound NameCID 153428906
PubChem CID153428906
Molecular FormulaC46H24N4OPtS2
Molecular Weight907.94 g/mol
Exact Mass907.10
IUPAC Name—
SMILES[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)sc2ccccc24)ccc2c3c4c(ccc3n(-c3ccccn3)c12)sc1ccccc14
InChIInChI=1S/C46H24N4OS2.Pt/c1-3-11-37-31(9-1)45-39(52-37)21-19-33-43(45)29-17-15-27(25-35(29)49(33)41-13-5-7-23-47-41)51-28-16-18-30-36(26-28)50(42-14-6-8-24-48-42)34-20-22-40-46(44(30)34)32-10-2-4-12-38(32)53-40;/h1-24H;/q-2;+2
InChIKeyKYBGVXGBBPEJNE-UHFFFAOYSA-N
XLogP12.80
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.94
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153428906?
The IUPAC name of CID 153428906 (CID 153428906) is not available.
What is the SMILES notation for CID 153428906?
The canonical SMILES for CID 153428906 is [Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2c4c(ccc2n3-c2ccccn2)sc2ccccc24)ccc2c3c4c(ccc3n(-c3ccccn3)c12)sc1ccccc14.
What is the InChIKey of CID 153428906?
The InChIKey is KYBGVXGBBPEJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24N4OS2.Pt/c1-3-11-37-31(9-1)45-39(52-37)21-19-33-43(45)29-17-15-27(25-35(29)49(33)41-13-5-7-23-47-41)51-28-16-18-30-36(26-28)50(42-14-6-8-24-48-42)34-20-22-40-46(44(30)34)32-10-2-4-12-38(32)53-40;/h1-24H;/q-2;+2.
What are the key properties of CID 153428906?
CID 153428906 has a molecular weight of 907.94 g/mol, XLogP of 12.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153428906 is sourced from PubChem (CID 153428906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).