CID 153429102

C46H24N4OPtS2 — CID 153429102

IUPAC—
SMILES[Pt+2].[c-]1c(Oc2[c-]c3c(c4ccccc4n3-c3ccccn3)c3c2sc2ccccc23)c2sc3ccccc3c2c2c3ccccc3n(-c3ccccn3)c12
InChIInChI=1S/C46H24N4OS2.Pt/c1-5-17-31-27(13-1)41-33(49(31)39-21-9-11-23-47-39)25-35(45-43(41)29-15-3-7-19-37(29)52-45)51-36-26-34-42(44-30-16-4-8-20-38(30)53-46(36)44)28-14-2-6-18-32(28)50(34)40-22-10-12-24-48-40;/h1-24H;/q-2;+2
InChIKeyPCVXKDFIWQHVGH-UHFFFAOYSA-N
MW907.94 g/mol
LogP12.80
Rot. Bonds4

About CID 153429102

CID 153429102 (PubChem CID 153429102) has the molecular formula C46H24N4OPtS2 and a molecular weight of 907.94 g/mol.

Molecular Properties

Compound NameCID 153429102
PubChem CID153429102
Molecular FormulaC46H24N4OPtS2
Molecular Weight907.94 g/mol
Exact Mass907.10
IUPAC Name—
SMILES[Pt+2].[c-]1c(Oc2[c-]c3c(c4ccccc4n3-c3ccccn3)c3c2sc2ccccc23)c2sc3ccccc3c2c2c3ccccc3n(-c3ccccn3)c12
InChIInChI=1S/C46H24N4OS2.Pt/c1-5-17-31-27(13-1)41-33(49(31)39-21-9-11-23-47-39)25-35(45-43(41)29-15-3-7-19-37(29)52-45)51-36-26-34-42(44-30-16-4-8-20-38(30)53-46(36)44)28-14-2-6-18-32(28)50(34)40-22-10-12-24-48-40;/h1-24H;/q-2;+2
InChIKeyPCVXKDFIWQHVGH-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'}

Analyze CID 153429102 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 153429102?
The IUPAC name of CID 153429102 (CID 153429102) is not available.
What is the SMILES notation for CID 153429102?
The canonical SMILES for CID 153429102 is [Pt+2].[c-]1c(Oc2[c-]c3c(c4ccccc4n3-c3ccccn3)c3c2sc2ccccc23)c2sc3ccccc3c2c2c3ccccc3n(-c3ccccn3)c12.
What is the InChIKey of CID 153429102?
The InChIKey is PCVXKDFIWQHVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24N4OS2.Pt/c1-5-17-31-27(13-1)41-33(49(31)39-21-9-11-23-47-39)25-35(45-43(41)29-15-3-7-19-37(29)52-45)51-36-26-34-42(44-30-16-4-8-20-38(30)53-46(36)44)28-14-2-6-18-32(28)50(34)40-22-10-12-24-48-40;/h1-24H;/q-2;+2.
What are the key properties of CID 153429102?
CID 153429102 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 153429102 is sourced from PubChem (CID 153429102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).