CID 162263287

C59H51F3Ir2N8O3S-3 — CID 162263287

IUPAC—
SMILESCC1(C)Cc2cccc3c4ccc[c-]c4c4ncc1n4c23.CC1(C)Cc2cccc3c4ccccc4c4ncc1n4c23.O=S(=O)([O-])C(F)(F)F.[CH3-].[CH3-].[Ir+3].[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C19H16N2.C19H15N2.2C9H7N2.CHF3O3S.2CH3.2Ir/c2*1-19(2)10-12-6-5-9-14-13-7-3-4-8-15(13)18-20-11-16(19)21(18)17(12)14;2*1-2-5-9(6-3-1)11-8-4-7-10-11;2-1(3,4)8(5,6)7;;;;/h3-9,11H,10H2,1-2H3;3-7,9,11H,10H2,1-2H3;2*1-5,7-8H;(H,5,6,7);2*1H3;;/q;3*-1;;2*-1;;+3/p-1
InChIKeyLXFXGWYXAIEHND-UHFFFAOYSA-M
MW1393.60 g/mol
LogP13.04
Rot. Bonds2

About CID 162263287

CID 162263287 (PubChem CID 162263287) has the molecular formula C59H51F3Ir2N8O3S-3 and a molecular weight of 1393.60 g/mol.

Molecular Properties

Compound NameCID 162263287
PubChem CID162263287
Molecular FormulaC59H51F3Ir2N8O3S-3
Molecular Weight1393.60 g/mol
Exact Mass1394.30
IUPAC Name—
SMILESCC1(C)Cc2cccc3c4ccc[c-]c4c4ncc1n4c23.CC1(C)Cc2cccc3c4ccccc4c4ncc1n4c23.O=S(=O)([O-])C(F)(F)F.[CH3-].[CH3-].[Ir+3].[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C19H16N2.C19H15N2.2C9H7N2.CHF3O3S.2CH3.2Ir/c2*1-19(2)10-12-6-5-9-14-13-7-3-4-8-15(13)18-20-11-16(19)21(18)17(12)14;2*1-2-5-9(6-3-1)11-8-4-7-10-11;2-1(3,4)8(5,6)7;;;;/h3-9,11H,10H2,1-2H3;3-7,9,11H,10H2,1-2H3;2*1-5,7-8H;(H,5,6,7);2*1H3;;/q;3*-1;;2*-1;;+3/p-1
InChIKeyLXFXGWYXAIEHND-UHFFFAOYSA-M
XLogP13.04
TPSA127.44 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001393.60
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze CID 162263287 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 162263287?
The IUPAC name of CID 162263287 (CID 162263287) is not available.
What is the SMILES notation for CID 162263287?
The canonical SMILES for CID 162263287 is CC1(C)Cc2cccc3c4ccc[c-]c4c4ncc1n4c23.CC1(C)Cc2cccc3c4ccccc4c4ncc1n4c23.O=S(=O)([O-])C(F)(F)F.[CH3-].[CH3-].[Ir+3].[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.
What is the InChIKey of CID 162263287?
The InChIKey is LXFXGWYXAIEHND-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16N2.C19H15N2.2C9H7N2.CHF3O3S.2CH3.2Ir/c2*1-19(2)10-12-6-5-9-14-13-7-3-4-8-15(13)18-20-11-16(19)21(18)17(12)14;2*1-2-5-9(6-3-1)11-8-4-7-10-11;2-1(3,4)8(5,6)7;;;;/h3-9,11H,10H2,1-2H3;3-7,9,11H,10H2,1-2H3;2*1-5,7-8H;(H,5,6,7);2*1H3;;/q;3*-1;;2*-1;;+3/p-1.
What are the key properties of CID 162263287?
CID 162263287 has a molecular weight of 1393.60 g/mol, XLogP of 13.04, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162263287 is sourced from PubChem (CID 162263287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).