(Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline

C47H47IrN2O3- — CID 153460719

IUPAC(Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline
SMILESO=C(/C=C(\O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir].[c-]1cnc(-c2ccccc2)cc1Oc1nccc2c1ccc1ccccc12
InChIInChI=1S/C24H15N2O.C23H32O2.Ir/c1-2-7-18(8-3-1)23-16-19(12-14-25-23)27-24-22-11-10-17-6-4-5-9-20(17)21(22)13-15-26-24;24-20(22-8-14-1-15(9-22)3-16(2-14)10-22)7-21(25)23-11-17-4-18(12-23)6-19(5-17)13-23;/h1-11,13-16H;7,14-19,24H,1-6,8-13H2;/q-1;;/b;20-7-;
InChIKeyBYODJBAGMKJQON-ZORJJEQJSA-N
MW880.12 g/mol
LogP11.47
Rot. Bonds6

About (Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline

(Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline (PubChem CID 153460719) has the molecular formula C47H47IrN2O3- and a molecular weight of 880.12 g/mol. Its IUPAC name is (Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline.

Molecular Properties

Compound Name(Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline
PubChem CID153460719
Molecular FormulaC47H47IrN2O3-
Molecular Weight880.12 g/mol
Exact Mass880.32
IUPAC Name(Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline
SMILESO=C(/C=C(\O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir].[c-]1cnc(-c2ccccc2)cc1Oc1nccc2c1ccc1ccccc12
InChIInChI=1S/C24H15N2O.C23H32O2.Ir/c1-2-7-18(8-3-1)23-16-19(12-14-25-23)27-24-22-11-10-17-6-4-5-9-20(17)21(22)13-15-26-24;24-20(22-8-14-1-15(9-22)3-16(2-14)10-22)7-21(25)23-11-17-4-18(12-23)6-19(5-17)13-23;/h1-11,13-16H;7,14-19,24H,1-6,8-13H2;/q-1;;/b;20-7-;
InChIKeyBYODJBAGMKJQON-ZORJJEQJSA-N
XLogP11.47
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.12
LogP ≤ 511.47
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline?
The IUPAC name of (Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline (CID 153460719) is (Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline.
What is the SMILES notation for (Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline?
The canonical SMILES for (Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline is O=C(/C=C(\O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir].[c-]1cnc(-c2ccccc2)cc1Oc1nccc2c1ccc1ccccc12.
What is the InChIKey of (Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline?
The InChIKey is BYODJBAGMKJQON-ZORJJEQJSA-N. The full InChI is InChI=1S/C24H15N2O.C23H32O2.Ir/c1-2-7-18(8-3-1)23-16-19(12-14-25-23)27-24-22-11-10-17-6-4-5-9-20(17)21(22)13-15-26-24;24-20(22-8-14-1-15(9-22)3-16(2-14)10-22)7-21(25)23-11-17-4-18(12-23)6-19(5-17)13-23;/h1-11,13-16H;7,14-19,24H,1-6,8-13H2;/q-1;;/b;20-7-;.
What are the key properties of (Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline?
(Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline has a molecular weight of 880.12 g/mol, XLogP of 11.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;iridium;4-[(6-phenyl-3H-pyridin-3-id-4-yl)oxy]benzo[f]isoquinoline is sourced from PubChem (CID 153460719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).