CID 156677015

C40H37F3IrN3O2- — CID 156677015

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]n4c5ccccc5c5cccc3c54)ncnc12.[Ir]
InChIInChI=1S/C27H13F3N3.C13H24O2.Ir/c28-27(29,30)23-16-7-2-1-6-15(16)12-20-24(31-14-32-25(20)23)21-13-33-22-11-4-3-8-17(22)18-9-5-10-19(21)26(18)33;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-12,14H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyUFITZDMBQJRGIP-DZTQYQPZSA-N
MW840.97 g/mol
LogP11.13
Rot. Bonds8

About CID 156677015

CID 156677015 (PubChem CID 156677015) has the molecular formula C40H37F3IrN3O2- and a molecular weight of 840.97 g/mol.

Molecular Properties

Compound NameCID 156677015
PubChem CID156677015
Molecular FormulaC40H37F3IrN3O2-
Molecular Weight840.97 g/mol
Exact Mass841.25
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]n4c5ccccc5c5cccc3c54)ncnc12.[Ir]
InChIInChI=1S/C27H13F3N3.C13H24O2.Ir/c28-27(29,30)23-16-7-2-1-6-15(16)12-20-24(31-14-32-25(20)23)21-13-33-22-11-4-3-8-17(22)18-9-5-10-19(21)26(18)33;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-12,14H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyUFITZDMBQJRGIP-DZTQYQPZSA-N
XLogP11.13
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.97
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze CID 156677015 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 156677015?
The IUPAC name of CID 156677015 (CID 156677015) is not available.
What is the SMILES notation for CID 156677015?
The canonical SMILES for CID 156677015 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]n4c5ccccc5c5cccc3c54)ncnc12.[Ir].
What is the InChIKey of CID 156677015?
The InChIKey is UFITZDMBQJRGIP-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H13F3N3.C13H24O2.Ir/c28-27(29,30)23-16-7-2-1-6-15(16)12-20-24(31-14-32-25(20)23)21-13-33-22-11-4-3-8-17(22)18-9-5-10-19(21)26(18)33;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-12,14H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 156677015?
CID 156677015 has a molecular weight of 840.97 g/mol, XLogP of 11.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156677015 is sourced from PubChem (CID 156677015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).