CID 162777364

C42H33N3O2PtS — CID 162777364

IUPAC—
SMILESCC(C)(C)c1cc(Oc2nc(-n3c4[c-]cccc4c4ccccc43)ccc2C(C)(C)C)nc(-c2[c-]c3oc4cccc5sc(c2)c3c45)c1.[Pt+2]
InChIInChI=1S/C42H33N3O2S.Pt/c1-41(2,3)25-22-29(24-20-33-39-35(21-24)48-34-17-11-16-32(46-33)38(34)39)43-37(23-25)47-40-28(42(4,5)6)18-19-36(44-40)45-30-14-9-7-12-26(30)27-13-8-10-15-31(27)45;/h7-14,16-19,21-23H,1-6H3;/q-2;+2
InChIKeyLSIJIUHBJBTFMY-UHFFFAOYSA-N
MW838.89 g/mol
LogP11.78
Rot. Bonds4

About CID 162777364

CID 162777364 (PubChem CID 162777364) has the molecular formula C42H33N3O2PtS and a molecular weight of 838.89 g/mol.

Molecular Properties

Compound NameCID 162777364
PubChem CID162777364
Molecular FormulaC42H33N3O2PtS
Molecular Weight838.89 g/mol
Exact Mass838.19
IUPAC Name—
SMILESCC(C)(C)c1cc(Oc2nc(-n3c4[c-]cccc4c4ccccc43)ccc2C(C)(C)C)nc(-c2[c-]c3oc4cccc5sc(c2)c3c45)c1.[Pt+2]
InChIInChI=1S/C42H33N3O2S.Pt/c1-41(2,3)25-22-29(24-20-33-39-35(21-24)48-34-17-11-16-32(46-33)38(34)39)43-37(23-25)47-40-28(42(4,5)6)18-19-36(44-40)45-30-14-9-7-12-26(30)27-13-8-10-15-31(27)45;/h7-14,16-19,21-23H,1-6H3;/q-2;+2
InChIKeyLSIJIUHBJBTFMY-UHFFFAOYSA-N
XLogP11.78
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.89
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 162777364 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 162777364?
The IUPAC name of CID 162777364 (CID 162777364) is not available.
What is the SMILES notation for CID 162777364?
The canonical SMILES for CID 162777364 is CC(C)(C)c1cc(Oc2nc(-n3c4[c-]cccc4c4ccccc43)ccc2C(C)(C)C)nc(-c2[c-]c3oc4cccc5sc(c2)c3c45)c1.[Pt+2].
What is the InChIKey of CID 162777364?
The InChIKey is LSIJIUHBJBTFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3O2S.Pt/c1-41(2,3)25-22-29(24-20-33-39-35(21-24)48-34-17-11-16-32(46-33)38(34)39)43-37(23-25)47-40-28(42(4,5)6)18-19-36(44-40)45-30-14-9-7-12-26(30)27-13-8-10-15-31(27)45;/h7-14,16-19,21-23H,1-6H3;/q-2;+2.
What are the key properties of CID 162777364?
CID 162777364 has a molecular weight of 838.89 g/mol, XLogP of 11.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162777364 is sourced from PubChem (CID 162777364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).