1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline

C41H44IrNOP-2 — CID 164702262

IUPAC1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline
SMILESO=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C26H34OP.C15H10N.Ir/c27-28(24-4-2-1-3-5-24,25-12-18-6-19(13-25)8-20(7-18)14-25)26-15-21-9-22(16-26)11-23(10-21)17-26;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-4,18-23H,6-17H2;1-7,9-11H;/q2*-1;
InChIKeyQLDSWSDPBRUWJX-UHFFFAOYSA-N
MW790.00 g/mol
LogP10.11
Rot. Bonds4

About 1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline

1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline (PubChem CID 164702262) has the molecular formula C41H44IrNOP-2 and a molecular weight of 790.00 g/mol. Its IUPAC name is 1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline.

Molecular Properties

Compound Name1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline
PubChem CID164702262
Molecular FormulaC41H44IrNOP-2
Molecular Weight790.00 g/mol
Exact Mass790.28
IUPAC Name1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline
SMILESO=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C26H34OP.C15H10N.Ir/c27-28(24-4-2-1-3-5-24,25-12-18-6-19(13-25)8-20(7-18)14-25)26-15-21-9-22(16-26)11-23(10-21)17-26;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-4,18-23H,6-17H2;1-7,9-11H;/q2*-1;
InChIKeyQLDSWSDPBRUWJX-UHFFFAOYSA-N
XLogP10.11
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.00
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium
CID 164702137
iridium;1-phenylisoquinoline;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
CID 170528441
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline
CID 155624636
CID 59865379
CID 59865379
(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59815313
[2-[hydroxy(diphenyl)silyl]phenyl]-diphenylphosphanium;iridium;bis(1-phenylisoquinoline)
CID 146713666
6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline
CID 153446953
iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline
CID 59621766
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
CID 158059987
CID 158059987
1-(4-fluorobenzene-6-id-1-yl)isoquinoline
CID 102348692

Frequently Asked Questions

What is the IUPAC name of 1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline?
The IUPAC name of 1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline (CID 164702262) is 1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline.
What is the SMILES notation for 1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline?
The canonical SMILES for 1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline is O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline?
The InChIKey is QLDSWSDPBRUWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34OP.C15H10N.Ir/c27-28(24-4-2-1-3-5-24,25-12-18-6-19(13-25)8-20(7-18)14-25)26-15-21-9-22(16-26)11-23(10-21)17-26;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-4,18-23H,6-17H2;1-7,9-11H;/q2*-1;.
What are the key properties of 1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline?
1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline has a molecular weight of 790.00 g/mol, XLogP of 10.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline is sourced from PubChem (CID 164702262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).