2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium

C56H60BrIrN4- — CID 140838863

About 2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium

2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium (PubChem CID 140838863) has the molecular formula C56H60BrIrN4- and a molecular weight of 1061.24 g/mol. Its IUPAC name is 2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium.

Molecular Properties

• Compound Name: 2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium
• PubChem CID: 140838863
• Molecular Formula: C56H60BrIrN4-
• Molecular Weight: 1061.24 g/mol
• Exact Mass: 1060.36
• IUPAC Name: 2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium
• SMILES: Cc1cc(C)cc(-c2ccccc2-c2c[c-]c(-c3ccc(-c4nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)n4)cn3)cc2Br)c1.[Ir]
• InChI: InChI=1S/C56H60BrN4.Ir/c1-34-23-35(2)25-38(24-34)45-17-15-16-18-46(45)47-21-19-36(30-48(47)57)49-22-20-37(33-58-49)50-59-51(39-26-41(53(3,4)5)31-42(27-39)54(6,7)8)61-52(60-50)40-28-43(55(9,10)11)32-44(29-40)56(12,13)14;/h15-18,20-33H,1-14H3;/q-1
• InChIKey: LLHGLSJTVBMMOD-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.24
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium?

The IUPAC name of 2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium (CID 140838863) is 2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium.

What is the SMILES notation for 2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium?

The canonical SMILES for 2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium is Cc1cc(C)cc(-c2ccccc2-c2c[c-]c(-c3ccc(-c4nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)n4)cn3)cc2Br)c1.[Ir].

What is the InChIKey of 2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium?

The InChIKey is LLHGLSJTVBMMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60BrN4.Ir/c1-34-23-35(2)25-38(24-34)45-17-15-16-18-46(45)47-21-19-36(30-48(47)57)49-22-20-37(33-58-49)50-59-51(39-26-41(53(3,4)5)31-42(27-39)54(6,7)8)61-52(60-50)40-28-43(55(9,10)11)32-44(29-40)56(12,13)14;/h15-18,20-33H,1-14H3;/q-1;.

What are the key properties of 2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium?

2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium has a molecular weight of 1061.24 g/mol, XLogP of 15.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium is sourced from PubChem (CID 140838863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).