CID 164723509

C43H53F3IrNO3- — CID 164723509

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2cc(CC(C)(C)C)cc(c12)O3.[Ir]
InChIInChI=1S/C30H32NO.C13H21F3O2.Ir/c1-18-8-9-22-21(12-18)15-23-27-26-20(10-11-31-27)13-19(16-29(2,3)4)14-25(26)32-28(23)24(22)17-30(5,6)7;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h8-14H,16-17H2,1-7H3;7,9-10,18H,4-6,8H2,1-3H3;/q-1;;/b;12-7-;
InChIKeyKFLOSCSARYCUQD-BGNIYPAZSA-N
MW881.11 g/mol
LogP12.86
Rot. Bonds9

About CID 164723509

CID 164723509 (PubChem CID 164723509) has the molecular formula C43H53F3IrNO3- and a molecular weight of 881.11 g/mol.

Molecular Properties

Compound NameCID 164723509
PubChem CID164723509
Molecular FormulaC43H53F3IrNO3-
Molecular Weight881.11 g/mol
Exact Mass881.36
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2cc(CC(C)(C)C)cc(c12)O3.[Ir]
InChIInChI=1S/C30H32NO.C13H21F3O2.Ir/c1-18-8-9-22-21(12-18)15-23-27-26-20(10-11-31-27)13-19(16-29(2,3)4)14-25(26)32-28(23)24(22)17-30(5,6)7;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h8-14H,16-17H2,1-7H3;7,9-10,18H,4-6,8H2,1-3H3;/q-1;;/b;12-7-;
InChIKeyKFLOSCSARYCUQD-BGNIYPAZSA-N
XLogP12.86
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.11
LogP ≤ 512.86
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'}

Analyze CID 164723509 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 164723509?
The IUPAC name of CID 164723509 (CID 164723509) is not available.
What is the SMILES notation for CID 164723509?
The canonical SMILES for CID 164723509 is CCC(CC)C(=O)/C=C(\O)C(CC)CC(F)(F)F.Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2cc(CC(C)(C)C)cc(c12)O3.[Ir].
What is the InChIKey of CID 164723509?
The InChIKey is KFLOSCSARYCUQD-BGNIYPAZSA-N. The full InChI is InChI=1S/C30H32NO.C13H21F3O2.Ir/c1-18-8-9-22-21(12-18)15-23-27-26-20(10-11-31-27)13-19(16-29(2,3)4)14-25(26)32-28(23)24(22)17-30(5,6)7;1-4-9(5-2)11(17)7-12(18)10(6-3)8-13(14,15)16;/h8-14H,16-17H2,1-7H3;7,9-10,18H,4-6,8H2,1-3H3;/q-1;;/b;12-7-;.
What are the key properties of CID 164723509?
CID 164723509 has a molecular weight of 881.11 g/mol, XLogP of 12.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164723509 is sourced from PubChem (CID 164723509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).