CID 59359408

C52H41N5OPt — CID 59359408

IUPAC—
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.Cc1cn2c3cccc(-c4ccccc4)c3c3ncc[c-]c3c2n1.[Pt+2]
InChIInChI=1S/C31H27N2O.C21H14N3.Pt/c1-21-19-28(24-11-7-5-8-12-24)31(34-4)29(20-21)25-15-17-26(18-16-25)30-22(2)32-33(23(30)3)27-13-9-6-10-14-27;1-14-13-24-18-11-5-9-16(15-7-3-2-4-8-15)19(18)20-17(21(24)23-14)10-6-12-22-20;/h5-13,15-20H,1-4H3;2-9,11-13H,1H3;/q2*-1;+2
InChIKeyMVMAWSJYHDYGBC-UHFFFAOYSA-N
MW947.01 g/mol
LogP12.42
Rot. Bonds6

About CID 59359408

CID 59359408 (PubChem CID 59359408) has the molecular formula C52H41N5OPt and a molecular weight of 947.01 g/mol.

Molecular Properties

Compound NameCID 59359408
PubChem CID59359408
Molecular FormulaC52H41N5OPt
Molecular Weight947.01 g/mol
Exact Mass946.30
IUPAC Name—
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.Cc1cn2c3cccc(-c4ccccc4)c3c3ncc[c-]c3c2n1.[Pt+2]
InChIInChI=1S/C31H27N2O.C21H14N3.Pt/c1-21-19-28(24-11-7-5-8-12-24)31(34-4)29(20-21)25-15-17-26(18-16-25)30-22(2)32-33(23(30)3)27-13-9-6-10-14-27;1-14-13-24-18-11-5-9-16(15-7-3-2-4-8-15)19(18)20-17(21(24)23-14)10-6-12-22-20;/h5-13,15-20H,1-4H3;2-9,11-13H,1H3;/q2*-1;+2
InChIKeyMVMAWSJYHDYGBC-UHFFFAOYSA-N
XLogP12.42
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.01
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 59359408 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 59359408?
The IUPAC name of CID 59359408 (CID 59359408) is not available.
What is the SMILES notation for CID 59359408?
The canonical SMILES for CID 59359408 is COc1c(-c2ccccc2)cc(C)cc1-c1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.Cc1cn2c3cccc(-c4ccccc4)c3c3ncc[c-]c3c2n1.[Pt+2].
What is the InChIKey of CID 59359408?
The InChIKey is MVMAWSJYHDYGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N2O.C21H14N3.Pt/c1-21-19-28(24-11-7-5-8-12-24)31(34-4)29(20-21)25-15-17-26(18-16-25)30-22(2)32-33(23(30)3)27-13-9-6-10-14-27;1-14-13-24-18-11-5-9-16(15-7-3-2-4-8-15)19(18)20-17(21(24)23-14)10-6-12-22-20;/h5-13,15-20H,1-4H3;2-9,11-13H,1H3;/q2*-1;+2.
What are the key properties of CID 59359408?
CID 59359408 has a molecular weight of 947.01 g/mol, XLogP of 12.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359408 is sourced from PubChem (CID 59359408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).