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

C54H38F6IrNO2- — CID 59356180

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

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59356180) has the molecular formula C54H38F6IrNO2- and a molecular weight of 1039.11 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 59356180
• Molecular Formula: C54H38F6IrNO2-
• Molecular Weight: 1039.11 g/mol
• Exact Mass: 1039.24
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: 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.[Ir]
• InChI: InChI=1S/C49H30F6N.C5H8O2.Ir/c50-48(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;1-4(6)3-5(2)7;/h1-28,30-31H;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: RHCVYQFKYDCBSI-LWFKIUJUSA-N
• XLogP: 15.62
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.11
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59356180) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

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

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is 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.[Ir].

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

The InChIKey is RHCVYQFKYDCBSI-LWFKIUJUSA-N. The full InChI is InChI=1S/C49H30F6N.C5H8O2.Ir/c50-48(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;1-4(6)3-5(2)7;/h1-28,30-31H;3,6H,1-2H3;/q-1;;/b;4-3-;.

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

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 1039.11 g/mol, XLogP of 15.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59356180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).