iridium;5-methyl-2-[4-(7-methyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl)benzene-6-id-1-yl]pyridine;2-phenylpyridine

C53H46IrN2-2 — CID 23397812

About iridium;5-methyl-2-[4-(7-methyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl)benzene-6-id-1-yl]pyridine;2-phenylpyridine

iridium;5-methyl-2-[4-(7-methyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl)benzene-6-id-1-yl]pyridine;2-phenylpyridine (PubChem CID 23397812) has the molecular formula C53H46IrN2-2 and a molecular weight of 903.18 g/mol. Its IUPAC name is iridium;5-methyl-2-[4-(7-methyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl)benzene-6-id-1-yl]pyridine;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;5-methyl-2-[4-(7-methyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
• PubChem CID: 23397812
• Molecular Formula: C53H46IrN2-2
• Molecular Weight: 903.18 g/mol
• Exact Mass: 903.33
• IUPAC Name: iridium;5-methyl-2-[4-(7-methyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
• SMILES: C=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3c[c-]c(-c4ccc(C)cn4)cc3)cc21.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C42H38N.C11H8N.Ir/c1-5-7-9-11-13-15-27-42(28-16-14-12-10-8-6-2)39-29-32(3)17-24-37(39)38-25-23-36(30-40(38)42)34-19-21-35(22-20-34)41-26-18-33(4)31-43-41;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h17-21,23-27,29-31H,1,6,8,10,12,14,16,28H2,2-4H3;1-6,8-9H;/q2*-1
• InChIKey: SEBGKQXNTSDKSK-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.18
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-[4-(7-methyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl)benzene-6-id-1-yl]pyridine;2-phenylpyridine?

The IUPAC name of iridium;5-methyl-2-[4-(7-methyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl)benzene-6-id-1-yl]pyridine;2-phenylpyridine (CID 23397812) is iridium;5-methyl-2-[4-(7-methyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl)benzene-6-id-1-yl]pyridine;2-phenylpyridine.

What is the SMILES notation for iridium;5-methyl-2-[4-(7-methyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl)benzene-6-id-1-yl]pyridine;2-phenylpyridine?

The canonical SMILES for iridium;5-methyl-2-[4-(7-methyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl)benzene-6-id-1-yl]pyridine;2-phenylpyridine is C=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3c[c-]c(-c4ccc(C)cn4)cc3)cc21.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium;5-methyl-2-[4-(7-methyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl)benzene-6-id-1-yl]pyridine;2-phenylpyridine?

The InChIKey is SEBGKQXNTSDKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N.C11H8N.Ir/c1-5-7-9-11-13-15-27-42(28-16-14-12-10-8-6-2)39-29-32(3)17-24-37(39)38-25-23-36(30-40(38)42)34-19-21-35(22-20-34)41-26-18-33(4)31-43-41;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h17-21,23-27,29-31H,1,6,8,10,12,14,16,28H2,2-4H3;1-6,8-9H;/q2*-1;.

What are the key properties of iridium;5-methyl-2-[4-(7-methyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl)benzene-6-id-1-yl]pyridine;2-phenylpyridine?

iridium;5-methyl-2-[4-(7-methyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl)benzene-6-id-1-yl]pyridine;2-phenylpyridine has a molecular weight of 903.18 g/mol, XLogP of 13.51, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-methyl-2-[4-(7-methyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl)benzene-6-id-1-yl]pyridine;2-phenylpyridine is sourced from PubChem (CID 23397812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).