CID 162474253

C36H40IrNO2- — CID 162474253

IUPAC—
SMILESCC(C)(C)c1cnc2c3c(cccc13)-c1ccccc1-c1ccc[c-]c1-2.CC(C)CC(=O)/C=C(\O)CC(C)C.[Ir]
InChIInChI=1S/C25H20N.C11H20O2.Ir/c1-25(2,3)22-15-26-24-20-12-7-6-11-18(20)16-9-4-5-10-17(16)19-13-8-14-21(22)23(19)24;1-8(2)5-10(12)7-11(13)6-9(3)4;/h4-11,13-15H,1-3H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyIKJNORLJUAVZCG-YAJOTRLJSA-N
MW710.94 g/mol
LogP9.73
Rot. Bonds5

About CID 162474253

CID 162474253 (PubChem CID 162474253) has the molecular formula C36H40IrNO2- and a molecular weight of 710.94 g/mol.

Molecular Properties

Compound NameCID 162474253
PubChem CID162474253
Molecular FormulaC36H40IrNO2-
Molecular Weight710.94 g/mol
Exact Mass711.27
IUPAC Name—
SMILESCC(C)(C)c1cnc2c3c(cccc13)-c1ccccc1-c1ccc[c-]c1-2.CC(C)CC(=O)/C=C(\O)CC(C)C.[Ir]
InChIInChI=1S/C25H20N.C11H20O2.Ir/c1-25(2,3)22-15-26-24-20-12-7-6-11-18(20)16-9-4-5-10-17(16)19-13-8-14-21(22)23(19)24;1-8(2)5-10(12)7-11(13)6-9(3)4;/h4-11,13-15H,1-3H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyIKJNORLJUAVZCG-YAJOTRLJSA-N
XLogP9.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.94
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

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(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline
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(Z)-4-hydroxypent-3-en-2-one;iridium;12-phenyl-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
CID 154625632
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CID 162485878

Frequently Asked Questions

What is the IUPAC name of CID 162474253?
The IUPAC name of CID 162474253 (CID 162474253) is not available.
What is the SMILES notation for CID 162474253?
The canonical SMILES for CID 162474253 is CC(C)(C)c1cnc2c3c(cccc13)-c1ccccc1-c1ccc[c-]c1-2.CC(C)CC(=O)/C=C(\O)CC(C)C.[Ir].
What is the InChIKey of CID 162474253?
The InChIKey is IKJNORLJUAVZCG-YAJOTRLJSA-N. The full InChI is InChI=1S/C25H20N.C11H20O2.Ir/c1-25(2,3)22-15-26-24-20-12-7-6-11-18(20)16-9-4-5-10-17(16)19-13-8-14-21(22)23(19)24;1-8(2)5-10(12)7-11(13)6-9(3)4;/h4-11,13-15H,1-3H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.
What are the key properties of CID 162474253?
CID 162474253 has a molecular weight of 710.94 g/mol, XLogP of 9.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162474253 is sourced from PubChem (CID 162474253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).