bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol

C110H75F12Ir2N3O3-2 — CID 157384144

About bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol

bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol (PubChem CID 157384144) has the molecular formula C110H75F12Ir2N3O3-2 and a molecular weight of 2099.24 g/mol. Its IUPAC name is bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol.

Molecular Properties

• Compound Name: bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol
• PubChem CID: 157384144
• Molecular Formula: C110H75F12Ir2N3O3-2
• Molecular Weight: 2099.24 g/mol
• Exact Mass: 2099.49
• IUPAC Name: bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol
• SMILES: C=C(O)c1ccccn1.CC(=O)C=C(C)O.FC(F)(F)c1[c-]c(-c2ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cn2)cc(C(F)(F)F)c1.[Ir].[Ir]
• InChI: InChI=1S/2C49H30F6N.C7H7NO.C5H8O2.2Ir/c2*50-48(51,52)39-28-38(29-40(30-39)49(53,54)55)41-27-26-37(31-56-41)47-45(35-22-12-4-13-23-35)43(33-18-8-2-9-19-33)42(32-16-6-1-7-17-32)44(34-20-10-3-11-21-34)46(47)36-24-14-5-15-25-36;1-6(9)7-4-2-3-5-8-7;1-4(6)3-5(2)7;;/h2*1-28,30-31H;2-5,9H,1H2;3,6H,1-2H3;;/q2*-1
• InChIKey: RAKAFWOWKDJBDZ-UHFFFAOYSA-N
• XLogP: 31.82
• TPSA: 96.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2099.24
LogP ≤ 5	31.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol?

The IUPAC name of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol (CID 157384144) is bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol.

What is the SMILES notation for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol?

The canonical SMILES for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol is C=C(O)c1ccccn1.CC(=O)C=C(C)O.FC(F)(F)c1[c-]c(-c2ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cn2)cc(C(F)(F)F)c1.[Ir].[Ir].

What is the InChIKey of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol?

The InChIKey is RAKAFWOWKDJBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H30F6N.C7H7NO.C5H8O2.2Ir/c2*50-48(51,52)39-28-38(29-40(30-39)49(53,54)55)41-27-26-37(31-56-41)47-45(35-22-12-4-13-23-35)43(33-18-8-2-9-19-33)42(32-16-6-1-7-17-32)44(34-20-10-3-11-21-34)46(47)36-24-14-5-15-25-36;1-6(9)7-4-2-3-5-8-7;1-4(6)3-5(2)7;;/h2*1-28,30-31H;2-5,9H,1H2;3,6H,1-2H3;;/q2*-1;;;;.

What are the key properties of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol?

bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol has a molecular weight of 2099.24 g/mol, XLogP of 31.82, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);1-pyridin-2-ylethenol is sourced from PubChem (CID 157384144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).