CID 165170297

C39H42IrNO2- — CID 165170297

IUPAC—
SMILESCC1(C)c2ccc[c-]c2-c2nccc3c2c1cc1c2ccccc2ccc31.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C26H18N.C13H24O2.Ir/c1-26(2)22-10-6-5-9-20(22)25-24-19(13-14-27-25)18-12-11-16-7-3-4-8-17(16)21(18)15-23(24)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10-15H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJOTUTJOIMTUSEM-DZTQYQPZSA-N
MW748.99 g/mol
LogP10.51
Rot. Bonds7

About CID 165170297

CID 165170297 (PubChem CID 165170297) has the molecular formula C39H42IrNO2- and a molecular weight of 748.99 g/mol.

Molecular Properties

Compound NameCID 165170297
PubChem CID165170297
Molecular FormulaC39H42IrNO2-
Molecular Weight748.99 g/mol
Exact Mass749.29
IUPAC Name—
SMILESCC1(C)c2ccc[c-]c2-c2nccc3c2c1cc1c2ccccc2ccc31.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C26H18N.C13H24O2.Ir/c1-26(2)22-10-6-5-9-20(22)25-24-19(13-14-27-25)18-12-11-16-7-3-4-8-17(16)21(18)15-23(24)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10-15H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyJOTUTJOIMTUSEM-DZTQYQPZSA-N
XLogP10.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.99
LogP ≤ 510.51
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 176881036
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CID 164748584
CID 164748584
CID 164814440
CID 164814440
CID 164748808
CID 164748808
CID 164748402
CID 164748402
CID 165170330
CID 165170330
CID 164748457
CID 164748457
CID 164749181
CID 164749181
CID 165170389
CID 165170389

Frequently Asked Questions

What is the IUPAC name of CID 165170297?
The IUPAC name of CID 165170297 (CID 165170297) is not available.
What is the SMILES notation for CID 165170297?
The canonical SMILES for CID 165170297 is CC1(C)c2ccc[c-]c2-c2nccc3c2c1cc1c2ccccc2ccc31.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 165170297?
The InChIKey is JOTUTJOIMTUSEM-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H18N.C13H24O2.Ir/c1-26(2)22-10-6-5-9-20(22)25-24-19(13-14-27-25)18-12-11-16-7-3-4-8-17(16)21(18)15-23(24)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10-15H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 165170297?
CID 165170297 has a molecular weight of 748.99 g/mol, XLogP of 10.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165170297 is sourced from PubChem (CID 165170297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).