CID 171043656

C48H44IrNO3- — CID 171043656

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccc2cc1c1cc3c(cn1)oc1ccc(cc13)c1cccc(c1)c1cccc(c1)c1cccc2c1
InChIInChI=1S/C35H20NO.C13H24O2.Ir/c1-5-22-15-23(6-1)25-8-3-10-27(17-25)29-13-14-34-31(19-29)32-20-33(36-21-35(32)37-34)30-12-4-11-28(18-30)26-9-2-7-24(22)16-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-11,13-21H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyAEOOORFVTMMYQQ-DZTQYQPZSA-N
MW875.10 g/mol
LogP13.54
Rot. Bonds7

About CID 171043656

CID 171043656 (PubChem CID 171043656) has the molecular formula C48H44IrNO3- and a molecular weight of 875.10 g/mol.

Molecular Properties

Compound NameCID 171043656
PubChem CID171043656
Molecular FormulaC48H44IrNO3-
Molecular Weight875.10 g/mol
Exact Mass875.30
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccc2cc1c1cc3c(cn1)oc1ccc(cc13)c1cccc(c1)c1cccc(c1)c1cccc2c1
InChIInChI=1S/C35H20NO.C13H24O2.Ir/c1-5-22-15-23(6-1)25-8-3-10-27(17-25)29-13-14-34-31(19-29)32-20-33(36-21-35(32)37-34)30-12-4-11-28(18-30)26-9-2-7-24(22)16-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-11,13-21H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyAEOOORFVTMMYQQ-DZTQYQPZSA-N
XLogP13.54
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.10
LogP ≤ 513.54
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

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-[1]benzofuro[2,3-c]pyridine;iridium
CID 168815380
CID 164815126
CID 164815126
CID 164814440
CID 164814440
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006
CID 164748808
CID 164748808
CID 164748968
CID 164748968
CID 164814429
CID 164814429
CID 177271355
CID 177271355
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline
CID 170518826
3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156677649
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium
CID 172506763
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-propan-2-ylquinoline;iridium
CID 168815469

Frequently Asked Questions

What is the IUPAC name of CID 171043656?
The IUPAC name of CID 171043656 (CID 171043656) is not available.
What is the SMILES notation for CID 171043656?
The canonical SMILES for CID 171043656 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccc2cc1c1cc3c(cn1)oc1ccc(cc13)c1cccc(c1)c1cccc(c1)c1cccc2c1.
What is the InChIKey of CID 171043656?
The InChIKey is AEOOORFVTMMYQQ-DZTQYQPZSA-N. The full InChI is InChI=1S/C35H20NO.C13H24O2.Ir/c1-5-22-15-23(6-1)25-8-3-10-27(17-25)29-13-14-34-31(19-29)32-20-33(36-21-35(32)37-34)30-12-4-11-28(18-30)26-9-2-7-24(22)16-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-11,13-21H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 171043656?
CID 171043656 has a molecular weight of 875.10 g/mol, XLogP of 13.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171043656 is sourced from PubChem (CID 171043656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).