2-(4-butylbenzene-6-id-1-yl)pyridine;4-(3-carbazol-9-ylphenyl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;iridium

C75H58IrN3- — CID 159788517

About 2-(4-butylbenzene-6-id-1-yl)pyridine;4-(3-carbazol-9-ylphenyl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;iridium

2-(4-butylbenzene-6-id-1-yl)pyridine;4-(3-carbazol-9-ylphenyl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;iridium (PubChem CID 159788517) has the molecular formula C75H58IrN3- and a molecular weight of 1193.53 g/mol. Its IUPAC name is 2-(4-butylbenzene-6-id-1-yl)pyridine;4-(3-carbazol-9-ylphenyl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;iridium.

Molecular Properties

• Compound Name: 2-(4-butylbenzene-6-id-1-yl)pyridine;4-(3-carbazol-9-ylphenyl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;iridium
• PubChem CID: 159788517
• Molecular Formula: C75H58IrN3-
• Molecular Weight: 1193.53 g/mol
• Exact Mass: 1193.43
• IUPAC Name: 2-(4-butylbenzene-6-id-1-yl)pyridine;4-(3-carbazol-9-ylphenyl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;iridium
• SMILES: CCCCc1c[c-]c(-c2ccccn2)cc1.[Ir].c1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5cccc(-c6ccccc6)c5)cc4)c4ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc4)cc3)c2)cc1
• InChI: InChI=1S/C60H42N2.C15H16N.Ir/c1-3-14-43(15-4-1)48-18-11-20-50(40-48)45-28-34-53(35-29-45)61(54-36-30-46(31-37-54)51-21-12-19-49(41-51)44-16-5-2-6-17-44)55-38-32-47(33-39-55)52-22-13-23-56(42-52)62-59-26-9-7-24-57(59)58-25-8-10-27-60(58)62;1-2-3-6-13-8-10-14(11-9-13)15-7-4-5-12-16-15;/h1-42H;4-5,7-10,12H,2-3,6H2,1H3;/q;-1
• InChIKey: PWEWMWQWUVVCPN-UHFFFAOYSA-N
• XLogP: 20.48
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1193.53
LogP ≤ 5	20.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylbenzene-6-id-1-yl)pyridine;4-(3-carbazol-9-ylphenyl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;iridium?

The IUPAC name of 2-(4-butylbenzene-6-id-1-yl)pyridine;4-(3-carbazol-9-ylphenyl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;iridium (CID 159788517) is 2-(4-butylbenzene-6-id-1-yl)pyridine;4-(3-carbazol-9-ylphenyl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;iridium.

What is the SMILES notation for 2-(4-butylbenzene-6-id-1-yl)pyridine;4-(3-carbazol-9-ylphenyl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;iridium?

The canonical SMILES for 2-(4-butylbenzene-6-id-1-yl)pyridine;4-(3-carbazol-9-ylphenyl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;iridium is CCCCc1c[c-]c(-c2ccccn2)cc1.[Ir].c1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5cccc(-c6ccccc6)c5)cc4)c4ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc4)cc3)c2)cc1.

What is the InChIKey of 2-(4-butylbenzene-6-id-1-yl)pyridine;4-(3-carbazol-9-ylphenyl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;iridium?

The InChIKey is PWEWMWQWUVVCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2.C15H16N.Ir/c1-3-14-43(15-4-1)48-18-11-20-50(40-48)45-28-34-53(35-29-45)61(54-36-30-46(31-37-54)51-21-12-19-49(41-51)44-16-5-2-6-17-44)55-38-32-47(33-39-55)52-22-13-23-56(42-52)62-59-26-9-7-24-57(59)58-25-8-10-27-60(58)62;1-2-3-6-13-8-10-14(11-9-13)15-7-4-5-12-16-15;/h1-42H;4-5,7-10,12H,2-3,6H2,1H3;/q;-1;.

What are the key properties of 2-(4-butylbenzene-6-id-1-yl)pyridine;4-(3-carbazol-9-ylphenyl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;iridium?

2-(4-butylbenzene-6-id-1-yl)pyridine;4-(3-carbazol-9-ylphenyl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;iridium has a molecular weight of 1193.53 g/mol, XLogP of 20.48, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butylbenzene-6-id-1-yl)pyridine;4-(3-carbazol-9-ylphenyl)-N,N-bis[4-(3-phenylphenyl)phenyl]aniline;iridium is sourced from PubChem (CID 159788517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).