CID 177271355

C33H32IrN3O3- — CID 177271355

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccc2ccc3oc4ccc5nc6ccnc7c1c2c3c4n5c67
InChIInChI=1S/C20H8N3O.C13H24O2.Ir/c1-2-10-4-5-13-17-16(10)11(3-1)18-19-12(8-9-21-18)22-15-7-6-14(24-13)20(17)23(15)19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-2,4-9H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyAJTFEZHKHBLBKV-DZTQYQPZSA-N
MW710.85 g/mol
LogP8.63
Rot. Bonds7

About CID 177271355

CID 177271355 (PubChem CID 177271355) has the molecular formula C33H32IrN3O3- and a molecular weight of 710.85 g/mol.

Molecular Properties

Compound NameCID 177271355
PubChem CID177271355
Molecular FormulaC33H32IrN3O3-
Molecular Weight710.85 g/mol
Exact Mass711.21
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccc2ccc3oc4ccc5nc6ccnc7c1c2c3c4n5c67
InChIInChI=1S/C20H8N3O.C13H24O2.Ir/c1-2-10-4-5-13-17-16(10)11(3-1)18-19-12(8-9-21-18)22-15-7-6-14(24-13)20(17)23(15)19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-2,4-9H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyAJTFEZHKHBLBKV-DZTQYQPZSA-N
XLogP8.63
TPSA80.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.85
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 177120102
CID 177120102
CID 164748968
CID 164748968
CID 164748804
CID 164748804
CID 164748292
CID 164748292
CID 164749124
CID 164749124
CID 164814440
CID 164814440
CID 164748584
CID 164748584
bis((Z)-3,7-diethyl-6-hydroxynon-5-en-4-one);platinum;6-propan-2-yl-2-[6-(6-propan-2-ylquinolin-2-yl)-3,7-dihydrodibenzofuran-3,7-diid-4-yl]quinoline
CID 171419703

Frequently Asked Questions

What is the IUPAC name of CID 177271355?
The IUPAC name of CID 177271355 (CID 177271355) is not available.
What is the SMILES notation for CID 177271355?
The canonical SMILES for CID 177271355 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccc2ccc3oc4ccc5nc6ccnc7c1c2c3c4n5c67.
What is the InChIKey of CID 177271355?
The InChIKey is AJTFEZHKHBLBKV-DZTQYQPZSA-N. The full InChI is InChI=1S/C20H8N3O.C13H24O2.Ir/c1-2-10-4-5-13-17-16(10)11(3-1)18-19-12(8-9-21-18)22-15-7-6-14(24-13)20(17)23(15)19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-2,4-9H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177271355?
CID 177271355 has a molecular weight of 710.85 g/mol, XLogP of 8.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177271355 is sourced from PubChem (CID 177271355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).