CID 166496784

C37H44IrNO3- — CID 166496784

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc3cc(CC(C)C)cc(c13)O2.[Ir]
InChIInChI=1S/C24H20NO.C13H24O2.Ir/c1-14(2)10-16-11-18-8-9-25-23-20-13-17-6-4-5-7-19(17)15(3)24(20)26-21(12-16)22(18)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9,11-12,14H,10H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVKLGVJIDNOUHSQ-DZTQYQPZSA-N
MW742.98 g/mol
LogP10.34
Rot. Bonds9

About CID 166496784

CID 166496784 (PubChem CID 166496784) has the molecular formula C37H44IrNO3- and a molecular weight of 742.98 g/mol.

Molecular Properties

Compound NameCID 166496784
PubChem CID166496784
Molecular FormulaC37H44IrNO3-
Molecular Weight742.98 g/mol
Exact Mass743.30
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc3cc(CC(C)C)cc(c13)O2.[Ir]
InChIInChI=1S/C24H20NO.C13H24O2.Ir/c1-14(2)10-16-11-18-8-9-25-23-20-13-17-6-4-5-7-19(17)15(3)24(20)26-21(12-16)22(18)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9,11-12,14H,10H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVKLGVJIDNOUHSQ-DZTQYQPZSA-N
XLogP10.34
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.98
LogP ≤ 510.34
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 166496784?
The IUPAC name of CID 166496784 (CID 166496784) is not available.
What is the SMILES notation for CID 166496784?
The canonical SMILES for CID 166496784 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc3cc(CC(C)C)cc(c13)O2.[Ir].
What is the InChIKey of CID 166496784?
The InChIKey is VKLGVJIDNOUHSQ-DZTQYQPZSA-N. The full InChI is InChI=1S/C24H20NO.C13H24O2.Ir/c1-14(2)10-16-11-18-8-9-25-23-20-13-17-6-4-5-7-19(17)15(3)24(20)26-21(12-16)22(18)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9,11-12,14H,10H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 166496784?
CID 166496784 has a molecular weight of 742.98 g/mol, XLogP of 10.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166496784 is sourced from PubChem (CID 166496784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).