CID 164749089

C35H41IrN2O2- — CID 164749089

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2cc3c(nc2c1)-c1[c-]cnc2cccc(c12)C3(C)C.[Ir]
InChIInChI=1S/C22H17N2.C13H24O2.Ir/c1-13-7-8-14-12-17-21(24-19(14)11-13)15-9-10-23-18-6-4-5-16(20(15)18)22(17,2)3;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-12H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCXHXQGBOENPMIK-DZTQYQPZSA-N
MW713.94 g/mol
LogP9.07
Rot. Bonds7

About CID 164749089

CID 164749089 (PubChem CID 164749089) has the molecular formula C35H41IrN2O2- and a molecular weight of 713.94 g/mol.

Molecular Properties

Compound NameCID 164749089
PubChem CID164749089
Molecular FormulaC35H41IrN2O2-
Molecular Weight713.94 g/mol
Exact Mass714.28
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2cc3c(nc2c1)-c1[c-]cnc2cccc(c12)C3(C)C.[Ir]
InChIInChI=1S/C22H17N2.C13H24O2.Ir/c1-13-7-8-14-12-17-21(24-19(14)11-13)15-9-10-23-18-6-4-5-16(20(15)18)22(17,2)3;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-12H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCXHXQGBOENPMIK-DZTQYQPZSA-N
XLogP9.07
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.94
LogP ≤ 59.07
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

CID 164748454
CID 164748454
CID 164814807
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CID 164748457
CID 164748457
CID 164748584
CID 164748584
CID 164814953
CID 164814953
CID 164814851
CID 164814851
CID 164815306
CID 164815306
CID 164749115
CID 164749115
CID 164815323
CID 164815323
CID 164748808
CID 164748808
CID 165170297
CID 165170297
CID 164814429
CID 164814429

Frequently Asked Questions

What is the IUPAC name of CID 164749089?
The IUPAC name of CID 164749089 (CID 164749089) is not available.
What is the SMILES notation for CID 164749089?
The canonical SMILES for CID 164749089 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2cc3c(nc2c1)-c1[c-]cnc2cccc(c12)C3(C)C.[Ir].
What is the InChIKey of CID 164749089?
The InChIKey is CXHXQGBOENPMIK-DZTQYQPZSA-N. The full InChI is InChI=1S/C22H17N2.C13H24O2.Ir/c1-13-7-8-14-12-17-21(24-19(14)11-13)15-9-10-23-18-6-4-5-16(20(15)18)22(17,2)3;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-12H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164749089?
CID 164749089 has a molecular weight of 713.94 g/mol, XLogP of 9.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164749089 is sourced from PubChem (CID 164749089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).