CID 166053857

C29H34IrNO3- — CID 166053857

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1ccc2cccc3c2c1-c1ncccc1O3
InChIInChI=1S/C15H8NO.C14H26O2.Ir/c1-4-10-5-2-7-12-14(10)11(6-1)15-13(17-12)8-3-9-16-15;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h1-5,7-9H;10-11,16H,6-9H2,1-5H3;/q-1;;/b;13-10-;
InChIKeyAJANMLWXUVYEEK-BEGQHWPVSA-N
MW636.81 g/mol
LogP8.07
Rot. Bonds7

About CID 166053857

CID 166053857 (PubChem CID 166053857) has the molecular formula C29H34IrNO3- and a molecular weight of 636.81 g/mol.

Molecular Properties

Compound NameCID 166053857
PubChem CID166053857
Molecular FormulaC29H34IrNO3-
Molecular Weight636.81 g/mol
Exact Mass637.22
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1ccc2cccc3c2c1-c1ncccc1O3
InChIInChI=1S/C15H8NO.C14H26O2.Ir/c1-4-10-5-2-7-12-14(10)11(6-1)15-13(17-12)8-3-9-16-15;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h1-5,7-9H;10-11,16H,6-9H2,1-5H3;/q-1;;/b;13-10-;
InChIKeyAJANMLWXUVYEEK-BEGQHWPVSA-N
XLogP8.07
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.81
LogP ≤ 58.07
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 164748968
CID 164748968
CID 164749124
CID 164749124
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-[10-(2-methylpropyl)benzo[h]quinazolin-4-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 162692733
CID 164748808
CID 164748808
[4-(7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162693080
CID 164748584
CID 164748584
4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162693290
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(2H-naphthalen-2-id-1-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 168816446
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[4-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)benzo[h]quinazolin-10-yl]silane
CID 162693165
13-(6-tert-butyl-2H-naphthalen-2-id-1-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168816290
CID 170658869
CID 170658869
CID 164748292
CID 164748292

Frequently Asked Questions

What is the IUPAC name of CID 166053857?
The IUPAC name of CID 166053857 (CID 166053857) is not available.
What is the SMILES notation for CID 166053857?
The canonical SMILES for CID 166053857 is CCC(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1ccc2cccc3c2c1-c1ncccc1O3.
What is the InChIKey of CID 166053857?
The InChIKey is AJANMLWXUVYEEK-BEGQHWPVSA-N. The full InChI is InChI=1S/C15H8NO.C14H26O2.Ir/c1-4-10-5-2-7-12-14(10)11(6-1)15-13(17-12)8-3-9-16-15;1-6-11(7-2)12(15)10-13(16)14(5,8-3)9-4;/h1-5,7-9H;10-11,16H,6-9H2,1-5H3;/q-1;;/b;13-10-;.
What are the key properties of CID 166053857?
CID 166053857 has a molecular weight of 636.81 g/mol, XLogP of 8.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166053857 is sourced from PubChem (CID 166053857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).