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

C52H36I2IrN2O2-2 — CID 154588807

About (Z)-1-[2-[3,5-bis[2-(2-iodo-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-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium (PubChem CID 154588807) has the molecular formula C52H36I2IrN2O2-2 and a molecular weight of 1166.90 g/mol. Its IUPAC name is (Z)-1-[2-[3,5-bis[2-(2-iodo-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-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
• PubChem CID: 154588807
• Molecular Formula: C52H36I2IrN2O2-2
• Molecular Weight: 1166.90 g/mol
• Exact Mass: 1167.05
• IUPAC Name: (Z)-1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
• SMILES: C/C(O)=C/C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2I)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2I)c1.[Ir]
• InChI: InChI=1S/C52H36I2N2O2.Ir/c1-34(57)28-41(58)23-20-35-12-2-3-13-42(35)38-29-39(43-14-4-6-16-45(43)47-24-21-36(32-49(47)53)51-18-8-10-26-55-51)31-40(30-38)44-15-5-7-17-46(44)48-25-22-37(33-50(48)54)52-19-9-11-27-56-52;/h2-19,24-33,57H,20,23H2,1H3;/q-2;/b34-28-
• InChIKey: YLCXEKJXIBFKFL-SWIOYBRISA-N
• XLogP: 13.92
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1166.90
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-[3,5-bis[2-(2-iodo-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-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium (CID 154588807) is (Z)-1-[2-[3,5-bis[2-(2-iodo-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-(2-iodo-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-(2-iodo-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)cc2I)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2I)c1.[Ir].

What is the InChIKey of (Z)-1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?

The InChIKey is YLCXEKJXIBFKFL-SWIOYBRISA-N. The full InChI is InChI=1S/C52H36I2N2O2.Ir/c1-34(57)28-41(58)23-20-35-12-2-3-13-42(35)38-29-39(43-14-4-6-16-45(43)47-24-21-36(32-49(47)53)51-18-8-10-26-55-51)31-40(30-38)44-15-5-7-17-46(44)48-25-22-37(33-50(48)54)52-19-9-11-27-56-52;/h2-19,24-33,57H,20,23H2,1H3;/q-2;/b34-28-;.

What are the key properties of (Z)-1-[2-[3,5-bis[2-(2-iodo-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-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium has a molecular weight of 1166.90 g/mol, XLogP of 13.92, 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-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium is sourced from PubChem (CID 154588807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).