iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenyl-1,3-benzothiazole)

C75H61IrN4O2S2 — CID 58556236

About iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenyl-1,3-benzothiazole)

iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenyl-1,3-benzothiazole) (PubChem CID 58556236) has the molecular formula C75H61IrN4O2S2 and a molecular weight of 1306.69 g/mol. Its IUPAC name is iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenyl-1,3-benzothiazole).

Molecular Properties

• Compound Name: iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenyl-1,3-benzothiazole)
• PubChem CID: 58556236
• Molecular Formula: C75H61IrN4O2S2
• Molecular Weight: 1306.69 g/mol
• Exact Mass: 1306.39
• IUPAC Name: iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenyl-1,3-benzothiazole)
• SMILES: CC(Cc1ccc(COc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
• InChI: InChI=1S/C49H45N2O2.2C13H8NS.Ir/c1-37(32-38(2)42-25-23-41(24-26-42)36-53-48-17-11-12-43(34-48)49-18-9-10-31-50-49)33-39-19-21-40(22-20-39)35-52-47-29-27-46(28-30-47)51(44-13-5-3-6-14-44)45-15-7-4-8-16-45;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h3-11,13-31,34,37-38H,32-33,35-36H2,1-2H3;2*1-6,8-9H;/q3*-1;+3
• InChIKey: GNMSYZXXCQGPDH-UHFFFAOYSA-N
• XLogP: 20.07
• TPSA: 60.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1306.69
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenyl-1,3-benzothiazole)?

The IUPAC name of iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenyl-1,3-benzothiazole) (CID 58556236) is iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenyl-1,3-benzothiazole).

What is the SMILES notation for iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenyl-1,3-benzothiazole)?

The canonical SMILES for iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenyl-1,3-benzothiazole) is CC(Cc1ccc(COc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)CC(C)c1ccc(COc2cc[c-]c(-c3ccccn3)c2)cc1.[Ir+3].[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.

What is the InChIKey of iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenyl-1,3-benzothiazole)?

The InChIKey is GNMSYZXXCQGPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N2O2.2C13H8NS.Ir/c1-37(32-38(2)42-25-23-41(24-26-42)36-53-48-17-11-12-43(34-48)49-18-9-10-31-50-49)33-39-19-21-40(22-20-39)35-52-47-29-27-46(28-30-47)51(44-13-5-3-6-14-44)45-15-7-4-8-16-45;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h3-11,13-31,34,37-38H,32-33,35-36H2,1-2H3;2*1-6,8-9H;/q3*-1;+3.

What are the key properties of iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenyl-1,3-benzothiazole)?

iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenyl-1,3-benzothiazole) has a molecular weight of 1306.69 g/mol, XLogP of 20.07, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenyl-1,3-benzothiazole) is sourced from PubChem (CID 58556236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).