CID 164772114

C52H41N2O3Pt- — CID 164772114

IUPAC—
SMILESCC(C)(C)c1cc(-c2nc3c(-c4[c-]c(-c5cc(-c6ccccc6)ccn5)cc5c4oc4c5ccc5ccc6ccccc6c54)cccc3o2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C52H41N2O3.Pt/c1-51(2,3)35-28-41(47(55)42(29-35)52(4,5)6)50-54-46-37(17-12-18-44(46)56-50)39-25-34(43-27-33(23-24-53-43)30-13-8-7-9-14-30)26-40-38-22-21-32-20-19-31-15-10-11-16-36(31)45(32)49(38)57-48(39)40;/h7-24,26-29,55H,1-6H3;/q-1;
InChIKeySOZYDRDBPGCULH-UHFFFAOYSA-N
MW936.99 g/mol
LogP14.19
Rot. Bonds4

About CID 164772114

CID 164772114 (PubChem CID 164772114) has the molecular formula C52H41N2O3Pt- and a molecular weight of 936.99 g/mol.

Molecular Properties

Compound NameCID 164772114
PubChem CID164772114
Molecular FormulaC52H41N2O3Pt-
Molecular Weight936.99 g/mol
Exact Mass936.28
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2nc3c(-c4[c-]c(-c5cc(-c6ccccc6)ccn5)cc5c4oc4c5ccc5ccc6ccccc6c54)cccc3o2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C52H41N2O3.Pt/c1-51(2,3)35-28-41(47(55)42(29-35)52(4,5)6)50-54-46-37(17-12-18-44(46)56-50)39-25-34(43-27-33(23-24-53-43)30-13-8-7-9-14-30)26-40-38-22-21-32-20-19-31-15-10-11-16-36(31)45(32)49(38)57-48(39)40;/h7-24,26-29,55H,1-6H3;/q-1;
InChIKeySOZYDRDBPGCULH-UHFFFAOYSA-N
XLogP14.19
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.99
LogP ≤ 514.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164772114?
The IUPAC name of CID 164772114 (CID 164772114) is not available.
What is the SMILES notation for CID 164772114?
The canonical SMILES for CID 164772114 is CC(C)(C)c1cc(-c2nc3c(-c4[c-]c(-c5cc(-c6ccccc6)ccn5)cc5c4oc4c5ccc5ccc6ccccc6c54)cccc3o2)c(O)c(C(C)(C)C)c1.[Pt].
What is the InChIKey of CID 164772114?
The InChIKey is SOZYDRDBPGCULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41N2O3.Pt/c1-51(2,3)35-28-41(47(55)42(29-35)52(4,5)6)50-54-46-37(17-12-18-44(46)56-50)39-25-34(43-27-33(23-24-53-43)30-13-8-7-9-14-30)26-40-38-22-21-32-20-19-31-15-10-11-16-36(31)45(32)49(38)57-48(39)40;/h7-24,26-29,55H,1-6H3;/q-1;.
What are the key properties of CID 164772114?
CID 164772114 has a molecular weight of 936.99 g/mol, XLogP of 14.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164772114 is sourced from PubChem (CID 164772114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).