CID 140824272

C57H42N2O3Pt — CID 140824272

IUPAC—
SMILESCC(C)(C)c1ccc2c(c1)C(c1ccc3c(=O)c4ccccc4c4ccc[c-]c4c3n1)(c1ccc3c(=O)c4ccccc4c4ccc[c-]c4c3n1)c1cc(C(C)(C)C)ccc1O2.[Pt+2]
InChIInChI=1S/C57H42N2O3.Pt/c1-55(2,3)33-23-27-47-45(31-33)57(46-32-34(56(4,5)6)24-28-48(46)62-47,49-29-25-43-51(58-49)39-19-11-7-15-35(39)37-17-9-13-21-41(37)53(43)60)50-30-26-44-52(59-50)40-20-12-8-16-36(40)38-18-10-14-22-42(38)54(44)61;/h7-18,21-32H,1-6H3;/q-2;+2
InChIKeyFTKPHRBVIGQFPR-UHFFFAOYSA-N
MW998.05 g/mol
LogP12.80
Rot. Bonds2

About CID 140824272

CID 140824272 (PubChem CID 140824272) has the molecular formula C57H42N2O3Pt and a molecular weight of 998.05 g/mol.

Molecular Properties

Compound NameCID 140824272
PubChem CID140824272
Molecular FormulaC57H42N2O3Pt
Molecular Weight998.05 g/mol
Exact Mass997.28
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(c1)C(c1ccc3c(=O)c4ccccc4c4ccc[c-]c4c3n1)(c1ccc3c(=O)c4ccccc4c4ccc[c-]c4c3n1)c1cc(C(C)(C)C)ccc1O2.[Pt+2]
InChIInChI=1S/C57H42N2O3.Pt/c1-55(2,3)33-23-27-47-45(31-33)57(46-32-34(56(4,5)6)24-28-48(46)62-47,49-29-25-43-51(58-49)39-19-11-7-15-35(39)37-17-9-13-21-41(37)53(43)60)50-30-26-44-52(59-50)40-20-12-8-16-36(40)38-18-10-14-22-42(38)54(44)61;/h7-18,21-32H,1-6H3;/q-2;+2
InChIKeyFTKPHRBVIGQFPR-UHFFFAOYSA-N
XLogP12.80
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.05
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 140824272?
The IUPAC name of CID 140824272 (CID 140824272) is not available.
What is the SMILES notation for CID 140824272?
The canonical SMILES for CID 140824272 is CC(C)(C)c1ccc2c(c1)C(c1ccc3c(=O)c4ccccc4c4ccc[c-]c4c3n1)(c1ccc3c(=O)c4ccccc4c4ccc[c-]c4c3n1)c1cc(C(C)(C)C)ccc1O2.[Pt+2].
What is the InChIKey of CID 140824272?
The InChIKey is FTKPHRBVIGQFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N2O3.Pt/c1-55(2,3)33-23-27-47-45(31-33)57(46-32-34(56(4,5)6)24-28-48(46)62-47,49-29-25-43-51(58-49)39-19-11-7-15-35(39)37-17-9-13-21-41(37)53(43)60)50-30-26-44-52(59-50)40-20-12-8-16-36(40)38-18-10-14-22-42(38)54(44)61;/h7-18,21-32H,1-6H3;/q-2;+2.
What are the key properties of CID 140824272?
CID 140824272 has a molecular weight of 998.05 g/mol, XLogP of 12.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140824272 is sourced from PubChem (CID 140824272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).