(Z)-1-[2-[3,5-bis[2-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium

C60H42IrN2O2-2 — CID 154588817

IUPAC(Z)-1-[2-[3,5-bis[2-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
SMILESC/C(O)=C\C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)c3ccccc23)cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)c3ccccc23)c1.[Ir]
InChIInChI=1S/C60H42N2O2.Ir/c1-40(63)34-47(64)33-32-41-18-8-9-23-48(41)44-35-45(49-24-10-12-26-51(49)57-38-61-59(42-19-4-2-5-20-42)55-30-16-14-28-53(55)57)37-46(36-44)50-25-11-13-27-52(50)58-39-62-60(43-21-6-3-7-22-43)56-31-17-15-29-54(56)58;/h2-19,21,23-31,34-39,63H,32-33H2,1H3;/q-2;/b40-34+;
InChIKeyIKTMUXCKMUOQTH-YHSSBXLNSA-N
MW1015.23 g/mol
LogP15.01
Rot. Bonds11

About (Z)-1-[2-[3,5-bis[2-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium

(Z)-1-[2-[3,5-bis[2-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium (PubChem CID 154588817) has the molecular formula C60H42IrN2O2-2 and a molecular weight of 1015.23 g/mol. Its IUPAC name is (Z)-1-[2-[3,5-bis[2-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium.

Molecular Properties

Compound Name(Z)-1-[2-[3,5-bis[2-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
PubChem CID154588817
Molecular FormulaC60H42IrN2O2-2
Molecular Weight1015.23 g/mol
Exact Mass1015.29
IUPAC Name(Z)-1-[2-[3,5-bis[2-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
SMILESC/C(O)=C\C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)c3ccccc23)cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)c3ccccc23)c1.[Ir]
InChIInChI=1S/C60H42N2O2.Ir/c1-40(63)34-47(64)33-32-41-18-8-9-23-48(41)44-35-45(49-24-10-12-26-51(49)57-38-61-59(42-19-4-2-5-20-42)55-30-16-14-28-53(55)57)37-46(36-44)50-25-11-13-27-52(50)58-39-62-60(43-21-6-3-7-22-43)56-31-17-15-29-54(56)58;/h2-19,21,23-31,34-39,63H,32-33H2,1H3;/q-2;/b40-34+;
InChIKeyIKTMUXCKMUOQTH-YHSSBXLNSA-N
XLogP15.01
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.23
LogP ≤ 515.01
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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-[3,5-bis[2-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?
The IUPAC name of (Z)-1-[2-[3,5-bis[2-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium (CID 154588817) is (Z)-1-[2-[3,5-bis[2-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium.
What is the SMILES notation for (Z)-1-[2-[3,5-bis[2-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?
The canonical SMILES for (Z)-1-[2-[3,5-bis[2-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium is C/C(O)=C\C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)c3ccccc23)cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)c3ccccc23)c1.[Ir].
What is the InChIKey of (Z)-1-[2-[3,5-bis[2-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?
The InChIKey is IKTMUXCKMUOQTH-YHSSBXLNSA-N. The full InChI is InChI=1S/C60H42N2O2.Ir/c1-40(63)34-47(64)33-32-41-18-8-9-23-48(41)44-35-45(49-24-10-12-26-51(49)57-38-61-59(42-19-4-2-5-20-42)55-30-16-14-28-53(55)57)37-46(36-44)50-25-11-13-27-52(50)58-39-62-60(43-21-6-3-7-22-43)56-31-17-15-29-54(56)58;/h2-19,21,23-31,34-39,63H,32-33H2,1H3;/q-2;/b40-34+;.
What are the key properties of (Z)-1-[2-[3,5-bis[2-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?
(Z)-1-[2-[3,5-bis[2-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium has a molecular weight of 1015.23 g/mol, XLogP of 15.01, 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-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium is sourced from PubChem (CID 154588817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).