(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

C52H38IrN2O2-2 — CID 154588816

IUPAC(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
SMILESC/C(O)=C/C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2)c1.[Ir]
InChIInChI=1S/C52H38N2O2.Ir/c1-36(55)32-45(56)29-28-37-12-2-3-13-46(37)42-33-43(49-16-6-4-14-47(49)38-20-24-40(25-21-38)51-18-8-10-30-53-51)35-44(34-42)50-17-7-5-15-48(50)39-22-26-41(27-23-39)52-19-9-11-31-54-52;/h2-24,26,30-35,55H,28-29H2,1H3;/q-2;/b36-32-;
InChIKeyOISQZDAPGSAGAG-UNVOKOJBSA-N
MW915.11 g/mol
LogP12.71
Rot. Bonds11

About (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

(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 (PubChem CID 154588816) has the molecular formula C52H38IrN2O2-2 and a molecular weight of 915.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154588816
Molecular FormulaC52H38IrN2O2-2
Molecular Weight915.11 g/mol
Exact Mass915.26
IUPAC Name(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
SMILESC/C(O)=C/C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2)c1.[Ir]
InChIInChI=1S/C52H38N2O2.Ir/c1-36(55)32-45(56)29-28-37-12-2-3-13-46(37)42-33-43(49-16-6-4-14-47(49)38-20-24-40(25-21-38)51-18-8-10-30-53-51)35-44(34-42)50-17-7-5-15-48(50)39-22-26-41(27-23-39)52-19-9-11-31-54-52;/h2-24,26,30-35,55H,28-29H2,1H3;/q-2;/b36-32-;
InChIKeyOISQZDAPGSAGAG-UNVOKOJBSA-N
XLogP12.71
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.11
LogP ≤ 512.71
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)-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
(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
(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
(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
1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one
CID 159092311
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
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
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
phenyl-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]methanone;platinum
CID 59538579
bis(2-(4-phenylbenzene-6-id-1-yl)pyridine);platinum(2+)
CID 58939535
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(3-phenylphenyl)phenyl]pyridine;iridium(3+)
CID 165148822

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(O)=C/C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2)c1.[Ir].
What is the InChIKey of (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?
The InChIKey is OISQZDAPGSAGAG-UNVOKOJBSA-N. The full InChI is InChI=1S/C52H38N2O2.Ir/c1-36(55)32-45(56)29-28-37-12-2-3-13-46(37)42-33-43(49-16-6-4-14-47(49)38-20-24-40(25-21-38)51-18-8-10-30-53-51)35-44(34-42)50-17-7-5-15-48(50)39-22-26-41(27-23-39)52-19-9-11-31-54-52;/h2-24,26,30-35,55H,28-29H2,1H3;/q-2;/b36-32-;.
What are the key properties of (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?
(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 has a molecular weight of 915.11 g/mol, XLogP of 12.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154588816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).