CID 164748454

C35H41IrN2O2- — CID 164748454

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cccc2c3c(ncc12)-c1[c-]cnc2cccc(c12)C3(C)C.[Ir]
InChIInChI=1S/C22H17N2.C13H24O2.Ir/c1-13-6-4-7-14-16(13)12-24-21-15-10-11-23-18-9-5-8-17(19(15)18)22(2,3)20(14)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9,11-12H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyZGKAXIHTTKGIGS-DZTQYQPZSA-N
MW713.94 g/mol
LogP9.07
Rot. Bonds7

About CID 164748454

CID 164748454 (PubChem CID 164748454) has the molecular formula C35H41IrN2O2- and a molecular weight of 713.94 g/mol.

Molecular Properties

Compound NameCID 164748454
PubChem CID164748454
Molecular FormulaC35H41IrN2O2-
Molecular Weight713.94 g/mol
Exact Mass714.28
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cccc2c3c(ncc12)-c1[c-]cnc2cccc(c12)C3(C)C.[Ir]
InChIInChI=1S/C22H17N2.C13H24O2.Ir/c1-13-6-4-7-14-16(13)12-24-21-15-10-11-23-18-9-5-8-17(19(15)18)22(2,3)20(14)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9,11-12H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyZGKAXIHTTKGIGS-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

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CID 164749089
CID 164814440
CID 164814440
CID 164748808
CID 164748808
CID 164749181
CID 164749181
CID 164814429
CID 164814429
CID 164814304
CID 164814304
CID 164748584
CID 164748584
CID 164814807
CID 164814807
CID 164749115
CID 164749115
CID 164748457
CID 164748457
CID 165170297
CID 165170297
CID 164748938
CID 164748938

Frequently Asked Questions

What is the IUPAC name of CID 164748454?
The IUPAC name of CID 164748454 (CID 164748454) is not available.
What is the SMILES notation for CID 164748454?
The canonical SMILES for CID 164748454 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cccc2c3c(ncc12)-c1[c-]cnc2cccc(c12)C3(C)C.[Ir].
What is the InChIKey of CID 164748454?
The InChIKey is ZGKAXIHTTKGIGS-DZTQYQPZSA-N. The full InChI is InChI=1S/C22H17N2.C13H24O2.Ir/c1-13-6-4-7-14-16(13)12-24-21-15-10-11-23-18-9-5-8-17(19(15)18)22(2,3)20(14)21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-9,11-12H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164748454?
CID 164748454 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 164748454 is sourced from PubChem (CID 164748454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).