CID 164749210

C39H49IrN2O2- — CID 164749210

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])(c1cc2c3c(nccc3c1)-c1[c-]c3ccccc3nc1C2(C)C)C(C)(C)C.[Ir]
InChIInChI=1S/C26H25N2.C13H24O2.Ir/c1-25(2,3)15-16-12-18-10-11-27-23-19-14-17-8-6-7-9-21(17)28-24(19)26(4,5)20(13-16)22(18)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13H,15H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i15D2;;
InChIKeyXHDWTKLVTHTEIS-YAZJDUKMSA-N
MW772.06 g/mol
LogP10.35
Rot. Bonds8

About CID 164749210

CID 164749210 (PubChem CID 164749210) has the molecular formula C39H49IrN2O2- and a molecular weight of 772.06 g/mol.

Molecular Properties

Compound NameCID 164749210
PubChem CID164749210
Molecular FormulaC39H49IrN2O2-
Molecular Weight772.06 g/mol
Exact Mass772.36
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])(c1cc2c3c(nccc3c1)-c1[c-]c3ccccc3nc1C2(C)C)C(C)(C)C.[Ir]
InChIInChI=1S/C26H25N2.C13H24O2.Ir/c1-25(2,3)15-16-12-18-10-11-27-23-19-14-17-8-6-7-9-21(17)28-24(19)26(4,5)20(13-16)22(18)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13H,15H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i15D2;;
InChIKeyXHDWTKLVTHTEIS-YAZJDUKMSA-N
XLogP10.35
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.06
LogP ≤ 510.35
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 164749005
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CID 164748577
CID 164748402
CID 164748402
CID 164748845
CID 164748845
CID 166496784
CID 166496784
CID 176881043
CID 176881043
CID 176881067
CID 176881067
CID 176812452
CID 176812452
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CID 176812410
CID 165170297
CID 165170297

Frequently Asked Questions

What is the IUPAC name of CID 164749210?
The IUPAC name of CID 164749210 (CID 164749210) is not available.
What is the SMILES notation for CID 164749210?
The canonical SMILES for CID 164749210 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])(c1cc2c3c(nccc3c1)-c1[c-]c3ccccc3nc1C2(C)C)C(C)(C)C.[Ir].
What is the InChIKey of CID 164749210?
The InChIKey is XHDWTKLVTHTEIS-YAZJDUKMSA-N. The full InChI is InChI=1S/C26H25N2.C13H24O2.Ir/c1-25(2,3)15-16-12-18-10-11-27-23-19-14-17-8-6-7-9-21(17)28-24(19)26(4,5)20(13-16)22(18)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13H,15H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i15D2;;.
What are the key properties of CID 164749210?
CID 164749210 has a molecular weight of 772.06 g/mol, XLogP of 10.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164749210 is sourced from PubChem (CID 164749210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).