CID 164814880

C48H48IrN3O2- — CID 164814880

IUPAC—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1ccc2c3c1c1ncc4ccccc4c1n(-c1ccccc1)c1cccc(c31)n2-c1ccccc1
InChIInChI=1S/C33H20N3.C15H28O2.Ir/c1-3-12-23(13-4-1)35-27-18-9-17-26-30(27)31-28(35)19-10-20-29(31)36(24-14-5-2-6-15-24)33-25-16-8-7-11-22(25)21-34-32(26)33;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-16,18-21H;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyIVJRMQRAEIULJV-SWPBDETKSA-N
MW891.15 g/mol
LogP12.88
Rot. Bonds9

About CID 164814880

CID 164814880 (PubChem CID 164814880) has the molecular formula C48H48IrN3O2- and a molecular weight of 891.15 g/mol.

Molecular Properties

Compound NameCID 164814880
PubChem CID164814880
Molecular FormulaC48H48IrN3O2-
Molecular Weight891.15 g/mol
Exact Mass891.34
IUPAC Name—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1ccc2c3c1c1ncc4ccccc4c1n(-c1ccccc1)c1cccc(c31)n2-c1ccccc1
InChIInChI=1S/C33H20N3.C15H28O2.Ir/c1-3-12-23(13-4-1)35-27-18-9-17-26-30(27)31-28(35)19-10-20-29(31)36(24-14-5-2-6-15-24)33-25-16-8-7-11-22(25)21-34-32(26)33;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-16,18-21H;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyIVJRMQRAEIULJV-SWPBDETKSA-N
XLogP12.88
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.15
LogP ≤ 512.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 164814679
CID 164814679
CID 164815034
CID 164815034
CID 164814872
CID 164814872
CID 164815508
CID 164815508
CID 164815407
CID 164815407
(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
CID 164815560
CID 164815560
CID 176851645
CID 176851645
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 164815230
CID 164815230
5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-methyl-12H-phenanthro[9,10-b]pyrazin-12-ide
CID 146691033
CID 164814935
CID 164814935

Frequently Asked Questions

What is the IUPAC name of CID 164814880?
The IUPAC name of CID 164814880 (CID 164814880) is not available.
What is the SMILES notation for CID 164814880?
The canonical SMILES for CID 164814880 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].[c-]1ccc2c3c1c1ncc4ccccc4c1n(-c1ccccc1)c1cccc(c31)n2-c1ccccc1.
What is the InChIKey of CID 164814880?
The InChIKey is IVJRMQRAEIULJV-SWPBDETKSA-N. The full InChI is InChI=1S/C33H20N3.C15H28O2.Ir/c1-3-12-23(13-4-1)35-27-18-9-17-26-30(27)31-28(35)19-10-20-29(31)36(24-14-5-2-6-15-24)33-25-16-8-7-11-22(25)21-34-32(26)33;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-16,18-21H;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of CID 164814880?
CID 164814880 has a molecular weight of 891.15 g/mol, XLogP of 12.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814880 is sourced from PubChem (CID 164814880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).