CID 164748845

C39H48IrNO3- — CID 164748845

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2cc3c([c-]c2c1)-c1nccc2cc(CC(C)(C)C)cc(c12)O3.[Ir]
InChIInChI=1S/C26H24NO.C13H24O2.Ir/c1-15-8-16(2)20-13-22-21(12-19(20)9-15)25-24-18(6-7-27-25)10-17(11-23(24)28-22)14-26(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13H,14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVDUIVAOINROBJG-DZTQYQPZSA-N
MW771.03 g/mol
LogP11.03
Rot. Bonds8

About CID 164748845

CID 164748845 (PubChem CID 164748845) has the molecular formula C39H48IrNO3- and a molecular weight of 771.03 g/mol.

Molecular Properties

Compound NameCID 164748845
PubChem CID164748845
Molecular FormulaC39H48IrNO3-
Molecular Weight771.03 g/mol
Exact Mass771.33
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2cc3c([c-]c2c1)-c1nccc2cc(CC(C)(C)C)cc(c12)O3.[Ir]
InChIInChI=1S/C26H24NO.C13H24O2.Ir/c1-15-8-16(2)20-13-22-21(12-19(20)9-15)25-24-18(6-7-27-25)10-17(11-23(24)28-22)14-26(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13H,14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVDUIVAOINROBJG-DZTQYQPZSA-N
XLogP11.03
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.03
LogP ≤ 511.03
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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CID 166496800
CID 164748949
CID 164748949
CID 164748577
CID 164748577
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CID 177102551
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-selena-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium
CID 167427539

Frequently Asked Questions

What is the IUPAC name of CID 164748845?
The IUPAC name of CID 164748845 (CID 164748845) is not available.
What is the SMILES notation for CID 164748845?
The canonical SMILES for CID 164748845 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2cc3c([c-]c2c1)-c1nccc2cc(CC(C)(C)C)cc(c12)O3.[Ir].
What is the InChIKey of CID 164748845?
The InChIKey is VDUIVAOINROBJG-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H24NO.C13H24O2.Ir/c1-15-8-16(2)20-13-22-21(12-19(20)9-15)25-24-18(6-7-27-25)10-17(11-23(24)28-22)14-26(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13H,14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164748845?
CID 164748845 has a molecular weight of 771.03 g/mol, XLogP of 11.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164748845 is sourced from PubChem (CID 164748845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).