1-hydroxy-11-[3-[2-[3-[2-[4-[2-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;1-hydroxy-11-[3-[2-[3-[8-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]octyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;bis(iridium)

C108H108Ir2N4O4-4 — CID 158846239

About 1-hydroxy-11-[3-[2-[3-[2-[4-[2-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;1-hydroxy-11-[3-[2-[3-[8-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]octyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;bis(iridium)

1-hydroxy-11-[3-[2-[3-[2-[4-[2-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;1-hydroxy-11-[3-[2-[3-[8-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]octyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;bis(iridium) (PubChem CID 158846239) has the molecular formula C108H108Ir2N4O4-4 and a molecular weight of 1910.51 g/mol. Its IUPAC name is 1-hydroxy-11-[3-[2-[3-[2-[4-[2-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;1-hydroxy-11-[3-[2-[3-[8-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]octyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;bis(iridium).

Molecular Properties

• Compound Name: 1-hydroxy-11-[3-[2-[3-[2-[4-[2-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;1-hydroxy-11-[3-[2-[3-[8-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]octyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;bis(iridium)
• PubChem CID: 158846239
• Molecular Formula: C108H108Ir2N4O4-4
• Molecular Weight: 1910.51 g/mol
• Exact Mass: 1910.77
• IUPAC Name: 1-hydroxy-11-[3-[2-[3-[2-[4-[2-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;1-hydroxy-11-[3-[2-[3-[8-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]octyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;bis(iridium)
• SMILES: O=C(C=CO)CCCCCCCCc1cccc(-c2ccnc(-c3[c-]ccc(CCCCCCCCc4cc[c-]c(-c5cc(-c6ccccc6)ccn5)c4)c3)c2)c1.O=C(C=CO)CCCCCCCCc1cccc(-c2ccnc(-c3[c-]ccc(CCc4ccc(CCc5cc[c-]c(-c6cc(-c7ccccc7)ccn6)c5)cc4)c3)c2)c1.[Ir].[Ir]
• InChI: InChI=1S/C55H52N2O2.C53H56N2O2.2Ir/c58-36-33-53(59)22-9-4-2-1-3-6-13-44-14-10-19-48(37-44)50-32-35-57-55(41-50)52-21-12-16-46(39-52)30-28-43-25-23-42(24-26-43)27-29-45-15-11-20-51(38-45)54-40-49(31-34-56-54)47-17-7-5-8-18-47;56-36-33-51(57)30-15-8-4-3-7-10-19-42-22-16-27-46(37-42)48-32-35-55-53(41-48)50-29-18-24-44(39-50)21-12-6-2-1-5-11-20-43-23-17-28-49(38-43)52-40-47(31-34-54-52)45-25-13-9-14-26-45;;/h5,7-8,10-12,14-19,23-26,31-41,58H,1-4,6,9,13,22,27-30H2;9,13-14,16-18,22-27,31-41,56H,1-8,10-12,15,19-21,30H2;;/q2*-2
• InChIKey: OIHQZKRSJBURIU-UHFFFAOYSA-N
• XLogP: 27.01
• TPSA: 126.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1910.51
LogP ≤ 5	27.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-11-[3-[2-[3-[2-[4-[2-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;1-hydroxy-11-[3-[2-[3-[8-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]octyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;bis(iridium)?

The IUPAC name of 1-hydroxy-11-[3-[2-[3-[2-[4-[2-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;1-hydroxy-11-[3-[2-[3-[8-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]octyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;bis(iridium) (CID 158846239) is 1-hydroxy-11-[3-[2-[3-[2-[4-[2-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;1-hydroxy-11-[3-[2-[3-[8-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]octyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;bis(iridium).

What is the SMILES notation for 1-hydroxy-11-[3-[2-[3-[2-[4-[2-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;1-hydroxy-11-[3-[2-[3-[8-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]octyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;bis(iridium)?

The canonical SMILES for 1-hydroxy-11-[3-[2-[3-[2-[4-[2-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;1-hydroxy-11-[3-[2-[3-[8-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]octyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;bis(iridium) is O=C(C=CO)CCCCCCCCc1cccc(-c2ccnc(-c3[c-]ccc(CCCCCCCCc4cc[c-]c(-c5cc(-c6ccccc6)ccn5)c4)c3)c2)c1.O=C(C=CO)CCCCCCCCc1cccc(-c2ccnc(-c3[c-]ccc(CCc4ccc(CCc5cc[c-]c(-c6cc(-c7ccccc7)ccn6)c5)cc4)c3)c2)c1.[Ir].[Ir].

What is the InChIKey of 1-hydroxy-11-[3-[2-[3-[2-[4-[2-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;1-hydroxy-11-[3-[2-[3-[8-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]octyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;bis(iridium)?

The InChIKey is OIHQZKRSJBURIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52N2O2.C53H56N2O2.2Ir/c58-36-33-53(59)22-9-4-2-1-3-6-13-44-14-10-19-48(37-44)50-32-35-57-55(41-50)52-21-12-16-46(39-52)30-28-43-25-23-42(24-26-43)27-29-45-15-11-20-51(38-45)54-40-49(31-34-56-54)47-17-7-5-8-18-47;56-36-33-51(57)30-15-8-4-3-7-10-19-42-22-16-27-46(37-42)48-32-35-55-53(41-48)50-29-18-24-44(39-50)21-12-6-2-1-5-11-20-43-23-17-28-49(38-43)52-40-47(31-34-54-52)45-25-13-9-14-26-45;;/h5,7-8,10-12,14-19,23-26,31-41,58H,1-4,6,9,13,22,27-30H2;9,13-14,16-18,22-27,31-41,56H,1-8,10-12,15,19-21,30H2;;/q2*-2;;.

What are the key properties of 1-hydroxy-11-[3-[2-[3-[2-[4-[2-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;1-hydroxy-11-[3-[2-[3-[8-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]octyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;bis(iridium)?

1-hydroxy-11-[3-[2-[3-[2-[4-[2-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;1-hydroxy-11-[3-[2-[3-[8-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]octyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;bis(iridium) has a molecular weight of 1910.51 g/mol, XLogP of 27.01, 43 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-11-[3-[2-[3-[2-[4-[2-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;1-hydroxy-11-[3-[2-[3-[8-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]octyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]undec-1-en-3-one;bis(iridium) is sourced from PubChem (CID 158846239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).