CID 167365929

C37H45IrN2O3- — CID 167365929

IUPAC—
SMILESCCC(CC)/C(O)=C/C(=O)C(C)(CC)CC.Cc1c2c([c-]c3ccccc13)-c1ncnc3cc(CC(C)C)cc(c13)O2.[Ir]
InChIInChI=1S/C23H19N2O.C14H26O2.Ir/c1-13(2)8-15-9-19-21-20(10-15)26-23-14(3)17-7-5-4-6-16(17)11-18(23)22(21)25-12-24-19;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h4-7,9-10,12-13H,8H2,1-3H3;10-11,15H,6-9H2,1-5H3;/q-1;;/b;12-10-;
InChIKeyUVLOEEMHRSHKMN-YESGYARDSA-N
MW758.00 g/mol
LogP10.12
Rot. Bonds9

About CID 167365929

CID 167365929 (PubChem CID 167365929) has the molecular formula C37H45IrN2O3- and a molecular weight of 758.00 g/mol.

Molecular Properties

Compound NameCID 167365929
PubChem CID167365929
Molecular FormulaC37H45IrN2O3-
Molecular Weight758.00 g/mol
Exact Mass758.31
IUPAC Name—
SMILESCCC(CC)/C(O)=C/C(=O)C(C)(CC)CC.Cc1c2c([c-]c3ccccc13)-c1ncnc3cc(CC(C)C)cc(c13)O2.[Ir]
InChIInChI=1S/C23H19N2O.C14H26O2.Ir/c1-13(2)8-15-9-19-21-20(10-15)26-23-14(3)17-7-5-4-6-16(17)11-18(23)22(21)25-12-24-19;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h4-7,9-10,12-13H,8H2,1-3H3;10-11,15H,6-9H2,1-5H3;/q-1;;/b;12-10-;
InChIKeyUVLOEEMHRSHKMN-YESGYARDSA-N
XLogP10.12
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.00
LogP ≤ 510.12
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'}

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CID 166570350
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Frequently Asked Questions

What is the IUPAC name of CID 167365929?
The IUPAC name of CID 167365929 (CID 167365929) is not available.
What is the SMILES notation for CID 167365929?
The canonical SMILES for CID 167365929 is CCC(CC)/C(O)=C/C(=O)C(C)(CC)CC.Cc1c2c([c-]c3ccccc13)-c1ncnc3cc(CC(C)C)cc(c13)O2.[Ir].
What is the InChIKey of CID 167365929?
The InChIKey is UVLOEEMHRSHKMN-YESGYARDSA-N. The full InChI is InChI=1S/C23H19N2O.C14H26O2.Ir/c1-13(2)8-15-9-19-21-20(10-15)26-23-14(3)17-7-5-4-6-16(17)11-18(23)22(21)25-12-24-19;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h4-7,9-10,12-13H,8H2,1-3H3;10-11,15H,6-9H2,1-5H3;/q-1;;/b;12-10-;.
What are the key properties of CID 167365929?
CID 167365929 has a molecular weight of 758.00 g/mol, XLogP of 10.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167365929 is sourced from PubChem (CID 167365929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).