CID 140826648

C43H27F3IrN5- — CID 140826648

IUPAC—
SMILESFC(F)(F)c1ccc2c(-c3[c-]cc4c(c3)C3CCC4C3)ncc(-c3nc(-c4cccc5ccccc45)nc(-c4cccc5ccccc45)n3)c2n1.[Ir]
InChIInChI=1S/C43H27F3N5.Ir/c44-43(45,46)37-20-19-34-38(28-17-18-31-26-15-16-27(21-26)35(31)22-28)47-23-36(39(34)48-37)42-50-40(32-13-5-9-24-7-1-3-11-29(24)32)49-41(51-42)33-14-6-10-25-8-2-4-12-30(25)33;/h1-14,18-20,22-23,26-27H,15-16,21H2;/q-1;
InChIKeyJFFJBPVIHPFNAH-UHFFFAOYSA-N
MW862.94 g/mol
LogP10.97
Rot. Bonds4

About CID 140826648

CID 140826648 (PubChem CID 140826648) has the molecular formula C43H27F3IrN5- and a molecular weight of 862.94 g/mol.

Molecular Properties

Compound NameCID 140826648
PubChem CID140826648
Molecular FormulaC43H27F3IrN5-
Molecular Weight862.94 g/mol
Exact Mass863.19
IUPAC Name—
SMILESFC(F)(F)c1ccc2c(-c3[c-]cc4c(c3)C3CCC4C3)ncc(-c3nc(-c4cccc5ccccc45)nc(-c4cccc5ccccc45)n3)c2n1.[Ir]
InChIInChI=1S/C43H27F3N5.Ir/c44-43(45,46)37-20-19-34-38(28-17-18-31-26-15-16-27(21-26)35(31)22-28)47-23-36(39(34)48-37)42-50-40(32-13-5-9-24-7-1-3-11-29(24)32)49-41(51-42)33-14-6-10-25-8-2-4-12-30(25)33;/h1-14,18-20,22-23,26-27H,15-16,21H2;/q-1;
InChIKeyJFFJBPVIHPFNAH-UHFFFAOYSA-N
XLogP10.97
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.94
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 140826648 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 140826648?
The IUPAC name of CID 140826648 (CID 140826648) is not available.
What is the SMILES notation for CID 140826648?
The canonical SMILES for CID 140826648 is FC(F)(F)c1ccc2c(-c3[c-]cc4c(c3)C3CCC4C3)ncc(-c3nc(-c4cccc5ccccc45)nc(-c4cccc5ccccc45)n3)c2n1.[Ir].
What is the InChIKey of CID 140826648?
The InChIKey is JFFJBPVIHPFNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27F3N5.Ir/c44-43(45,46)37-20-19-34-38(28-17-18-31-26-15-16-27(21-26)35(31)22-28)47-23-36(39(34)48-37)42-50-40(32-13-5-9-24-7-1-3-11-29(24)32)49-41(51-42)33-14-6-10-25-8-2-4-12-30(25)33;/h1-14,18-20,22-23,26-27H,15-16,21H2;/q-1;.
What are the key properties of CID 140826648?
CID 140826648 has a molecular weight of 862.94 g/mol, XLogP of 10.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140826648 is sourced from PubChem (CID 140826648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).