(Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium

C56H40IrN2O2-2 — CID 154588911

IUPAC(Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium
SMILESC/C(O)=C/C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc2)c1.[Ir]
InChIInChI=1S/C56H40N2O2.Ir/c1-38(59)32-49(60)30-29-39-12-4-5-15-50(39)46-33-47(53-18-8-6-16-51(53)40-21-25-42(26-22-40)55-20-10-11-31-57-55)35-48(34-46)54-19-9-7-17-52(54)41-23-27-43(28-24-41)56-36-44-13-2-3-14-45(44)37-58-56;/h2-25,27,31-37,59H,29-30H2,1H3;/q-2;/b38-32-;
InChIKeyGIDIZMUPGPGWTH-OSTYKXRUSA-N
MW965.16 g/mol
LogP13.86
Rot. Bonds11

About (Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium

(Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium (PubChem CID 154588911) has the molecular formula C56H40IrN2O2-2 and a molecular weight of 965.16 g/mol. Its IUPAC name is (Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium.

Molecular Properties

Compound Name(Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium
PubChem CID154588911
Molecular FormulaC56H40IrN2O2-2
Molecular Weight965.16 g/mol
Exact Mass965.27
IUPAC Name(Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium
SMILESC/C(O)=C/C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc2)c1.[Ir]
InChIInChI=1S/C56H40N2O2.Ir/c1-38(59)32-49(60)30-29-39-12-4-5-15-50(39)46-33-47(53-18-8-6-16-51(53)40-21-25-42(26-22-40)55-20-10-11-31-57-55)35-48(34-46)54-19-9-7-17-52(54)41-23-27-43(28-24-41)56-36-44-13-2-3-14-45(44)37-58-56;/h2-25,27,31-37,59H,29-30H2,1H3;/q-2;/b38-32-;
InChIKeyGIDIZMUPGPGWTH-OSTYKXRUSA-N
XLogP13.86
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.16
LogP ≤ 513.86
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'}

Analyze (Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-1-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
CID 154588816
(Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one
CID 137456988
3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(4-phenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium(3+)
CID 153458082
(Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
CID 154588954
1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one
CID 159092311
(Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
CID 154588879
(Z)-5-hydroxy-1-[2-[3-[2-[4-(1-methylisoquinolin-3-yl)phenyl]phenyl]-5-[2-[4-(4-methylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]hex-4-en-3-one
CID 154588967
2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+)
CID 153320031
4-fluoro-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);2-[4-(2-methylphenyl)benzene-6-id-1-yl]pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine
CID 158770789
2-(3,4-dimethylbenzene-2-id-1-yl)-4-phenylquinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
CID 158512830
4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane
CID 152840159
bis(2-(4-ethynylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249289

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium?
The IUPAC name of (Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium (CID 154588911) is (Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium.
What is the SMILES notation for (Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium?
The canonical SMILES for (Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium is C/C(O)=C/C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3cc4ccccc4cn3)cc2)c1.[Ir].
What is the InChIKey of (Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium?
The InChIKey is GIDIZMUPGPGWTH-OSTYKXRUSA-N. The full InChI is InChI=1S/C56H40N2O2.Ir/c1-38(59)32-49(60)30-29-39-12-4-5-15-50(39)46-33-47(53-18-8-6-16-51(53)40-21-25-42(26-22-40)55-20-10-11-31-57-55)35-48(34-46)54-19-9-7-17-52(54)41-23-27-43(28-24-41)56-36-44-13-2-3-14-45(44)37-58-56;/h2-25,27,31-37,59H,29-30H2,1H3;/q-2;/b38-32-;.
What are the key properties of (Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium?
(Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium has a molecular weight of 965.16 g/mol, XLogP of 13.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium is sourced from PubChem (CID 154588911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).