CID 162090220

C133H82Br2F14Ir5N9O2-9 — CID 162090220

IUPAC—
SMILESBrc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.CC(=O)C=C(C)O.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/4C17H9F3N.C16H8F2N.2C11H7BrN.2C11H8N.C5H8O2.5Ir/c4*1-9-13(18)6-5-11-15(9)17(19,20)12-4-2-3-10-7-8-21-16(11)14(10)12;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;2*12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;;;/h4*2-4,6-8H,1H3;1-4,6-9H;2*1-3,5-8H;2*1-6,8-9H;3,6H,1-2H3;;;;;/q9*-1;;;;;;
InChIKeyCVFUXFSNMZPSAP-UHFFFAOYSA-N
MW3225.04 g/mol
LogP35.31
Rot. Bonds5

About CID 162090220

CID 162090220 (PubChem CID 162090220) has the molecular formula C133H82Br2F14Ir5N9O2-9 and a molecular weight of 3225.04 g/mol.

Molecular Properties

Compound NameCID 162090220
PubChem CID162090220
Molecular FormulaC133H82Br2F14Ir5N9O2-9
Molecular Weight3225.04 g/mol
Exact Mass3225.29
IUPAC Name—
SMILESBrc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.CC(=O)C=C(C)O.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/4C17H9F3N.C16H8F2N.2C11H7BrN.2C11H8N.C5H8O2.5Ir/c4*1-9-13(18)6-5-11-15(9)17(19,20)12-4-2-3-10-7-8-21-16(11)14(10)12;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;2*12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;;;/h4*2-4,6-8H,1H3;1-4,6-9H;2*1-3,5-8H;2*1-6,8-9H;3,6H,1-2H3;;;;;/q9*-1;;;;;;
InChIKeyCVFUXFSNMZPSAP-UHFFFAOYSA-N
XLogP35.31
TPSA153.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003225.04
LogP ≤ 535.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 162090220 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 162090220?
The IUPAC name of CID 162090220 (CID 162090220) is not available.
What is the SMILES notation for CID 162090220?
The canonical SMILES for CID 162090220 is Brc1cc[c-]c(-c2ccccn2)c1.Brc1cc[c-]c(-c2ccccn2)c1.CC(=O)C=C(C)O.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 162090220?
The InChIKey is CVFUXFSNMZPSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H9F3N.C16H8F2N.2C11H7BrN.2C11H8N.C5H8O2.5Ir/c4*1-9-13(18)6-5-11-15(9)17(19,20)12-4-2-3-10-7-8-21-16(11)14(10)12;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;2*12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;;;/h4*2-4,6-8H,1H3;1-4,6-9H;2*1-3,5-8H;2*1-6,8-9H;3,6H,1-2H3;;;;;/q9*-1;;;;;;.
What are the key properties of CID 162090220?
CID 162090220 has a molecular weight of 3225.04 g/mol, XLogP of 35.31, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162090220 is sourced from PubChem (CID 162090220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).