CID 164748457

C34H39IrN2O2- — CID 164748457

IUPAC—
SMILESCC1(C)c2cc3ccccc3nc2-c2[c-]ccc3cncc1c23.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C21H15N2.C13H24O2.Ir/c1-21(2)16-10-13-6-3-4-9-18(13)23-20(16)15-8-5-7-14-11-22-12-17(21)19(14)15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-7,9-12H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyOYGUBQSHTMFICB-DZTQYQPZSA-N
MW699.92 g/mol
LogP8.76
Rot. Bonds7

About CID 164748457

CID 164748457 (PubChem CID 164748457) has the molecular formula C34H39IrN2O2- and a molecular weight of 699.92 g/mol.

Molecular Properties

Compound NameCID 164748457
PubChem CID164748457
Molecular FormulaC34H39IrN2O2-
Molecular Weight699.92 g/mol
Exact Mass700.26
IUPAC Name—
SMILESCC1(C)c2cc3ccccc3nc2-c2[c-]ccc3cncc1c23.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C21H15N2.C13H24O2.Ir/c1-21(2)16-10-13-6-3-4-9-18(13)23-20(16)15-8-5-7-14-11-22-12-17(21)19(14)15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-7,9-12H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyOYGUBQSHTMFICB-DZTQYQPZSA-N
XLogP8.76
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.92
LogP ≤ 58.76
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 164749115
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CID 164748584
CID 164748584
CID 164815306
CID 164815306
CID 164814851
CID 164814851
CID 164749089
CID 164749089
CID 164815323
CID 164815323
CID 164814287
CID 164814287
CID 164748808
CID 164748808
CID 164814440
CID 164814440
CID 164749181
CID 164749181
CID 164748968
CID 164748968

Frequently Asked Questions

What is the IUPAC name of CID 164748457?
The IUPAC name of CID 164748457 (CID 164748457) is not available.
What is the SMILES notation for CID 164748457?
The canonical SMILES for CID 164748457 is CC1(C)c2cc3ccccc3nc2-c2[c-]ccc3cncc1c23.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164748457?
The InChIKey is OYGUBQSHTMFICB-DZTQYQPZSA-N. The full InChI is InChI=1S/C21H15N2.C13H24O2.Ir/c1-21(2)16-10-13-6-3-4-9-18(13)23-20(16)15-8-5-7-14-11-22-12-17(21)19(14)15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-7,9-12H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164748457?
CID 164748457 has a molecular weight of 699.92 g/mol, XLogP of 8.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164748457 is sourced from PubChem (CID 164748457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).