CID 176881054

C40H37F2IrN2O2- — CID 176881054

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc2c(ccc3c4ccnc5c4c(cc23)C(F)(F)c2cc3ccccc3[c-]c2-5)c(C)n1.[Ir]
InChIInChI=1S/C29H17F2N2.C11H20O2.Ir/c1-15-11-22-19(16(2)33-15)7-8-20-21-9-10-32-28-24-12-17-5-3-4-6-18(17)13-25(24)29(30,31)26(27(21)28)14-23(20)22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-11,13-14H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyHQGNCDRUVNIFST-HXIBTQJOSA-N
MW807.96 g/mol
LogP10.71
Rot. Bonds1

About CID 176881054

CID 176881054 (PubChem CID 176881054) has the molecular formula C40H37F2IrN2O2- and a molecular weight of 807.96 g/mol.

Molecular Properties

Compound NameCID 176881054
PubChem CID176881054
Molecular FormulaC40H37F2IrN2O2-
Molecular Weight807.96 g/mol
Exact Mass808.25
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc2c(ccc3c4ccnc5c4c(cc23)C(F)(F)c2cc3ccccc3[c-]c2-5)c(C)n1.[Ir]
InChIInChI=1S/C29H17F2N2.C11H20O2.Ir/c1-15-11-22-19(16(2)33-15)7-8-20-21-9-10-32-28-24-12-17-5-3-4-6-18(17)13-25(24)29(30,31)26(27(21)28)14-23(20)22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-11,13-14H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyHQGNCDRUVNIFST-HXIBTQJOSA-N
XLogP10.71
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.96
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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_3', 'substructure': 'N/A'}

Analyze CID 176881054 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 176881054?
The IUPAC name of CID 176881054 (CID 176881054) is not available.
What is the SMILES notation for CID 176881054?
The canonical SMILES for CID 176881054 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc2c(ccc3c4ccnc5c4c(cc23)C(F)(F)c2cc3ccccc3[c-]c2-5)c(C)n1.[Ir].
What is the InChIKey of CID 176881054?
The InChIKey is HQGNCDRUVNIFST-HXIBTQJOSA-N. The full InChI is InChI=1S/C29H17F2N2.C11H20O2.Ir/c1-15-11-22-19(16(2)33-15)7-8-20-21-9-10-32-28-24-12-17-5-3-4-6-18(17)13-25(24)29(30,31)26(27(21)28)14-23(20)22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-11,13-14H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of CID 176881054?
CID 176881054 has a molecular weight of 807.96 g/mol, XLogP of 10.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176881054 is sourced from PubChem (CID 176881054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).