2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium

C61H58IrNO2- — CID 162471357

About 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium

2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium (PubChem CID 162471357) has the molecular formula C61H58IrNO2- and a molecular weight of 1029.36 g/mol. Its IUPAC name is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium.

Molecular Properties

• Compound Name: 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium
• PubChem CID: 162471357
• Molecular Formula: C61H58IrNO2-
• Molecular Weight: 1029.36 g/mol
• Exact Mass: 1029.41
• IUPAC Name: 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium
• SMILES: CC1(C)c2ccccc2-c2c[c-]c(-c3cc(-c4ccccc4)c4cc(-c5ccccc5-c5cccc(CCCCCCc6ccccc6)c5)ccc4n3)cc21.CCC(=O)/C=C(\O)CC.[Ir]
• InChI: InChI=1S/C54H46N.C7H12O2.Ir/c1-54(2)50-29-16-15-28-46(50)47-32-30-43(36-51(47)54)53-37-48(40-23-11-6-12-24-40)49-35-42(31-33-52(49)55-53)45-27-14-13-26-44(45)41-25-17-22-39(34-41)21-8-4-3-7-18-38-19-9-5-10-20-38;1-3-6(8)5-7(9)4-2;/h5-6,9-17,19-20,22-29,31-37H,3-4,7-8,18,21H2,1-2H3;5,8H,3-4H2,1-2H3;/q-1;;/b;6-5-
• InChIKey: CGJXLXUKPCJPQS-XRPAZMCKSA-N
• XLogP: 16.17
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.36
LogP ≤ 5	16.17
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': '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 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium?

The IUPAC name of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium (CID 162471357) is 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium.

What is the SMILES notation for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium?

The canonical SMILES for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium is CC1(C)c2ccccc2-c2c[c-]c(-c3cc(-c4ccccc4)c4cc(-c5ccccc5-c5cccc(CCCCCCc6ccccc6)c5)ccc4n3)cc21.CCC(=O)/C=C(\O)CC.[Ir].

What is the InChIKey of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium?

The InChIKey is CGJXLXUKPCJPQS-XRPAZMCKSA-N. The full InChI is InChI=1S/C54H46N.C7H12O2.Ir/c1-54(2)50-29-16-15-28-46(50)47-32-30-43(36-51(47)54)53-37-48(40-23-11-6-12-24-40)49-35-42(31-33-52(49)55-53)45-27-14-13-26-44(45)41-25-17-22-39(34-41)21-8-4-3-7-18-38-19-9-5-10-20-38;1-3-6(8)5-7(9)4-2;/h5-6,9-17,19-20,22-29,31-37H,3-4,7-8,18,21H2,1-2H3;5,8H,3-4H2,1-2H3;/q-1;;/b;6-5-;.

What are the key properties of 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium?

2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium has a molecular weight of 1029.36 g/mol, XLogP of 16.17, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-phenyl-6-[2-[3-(6-phenylhexyl)phenyl]phenyl]quinoline;(Z)-5-hydroxyhept-4-en-3-one;iridium is sourced from PubChem (CID 162471357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).