4,6-bis(1-adamantyl)-2-[6-[3-(9,9-dimethylfluoren-2-yl)-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]pyrimidine;iridium

C64H62IrN3- — CID 140838643

About 4,6-bis(1-adamantyl)-2-[6-[3-(9,9-dimethylfluoren-2-yl)-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]pyrimidine;iridium

4,6-bis(1-adamantyl)-2-[6-[3-(9,9-dimethylfluoren-2-yl)-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]pyrimidine;iridium (PubChem CID 140838643) has the molecular formula C64H62IrN3- and a molecular weight of 1065.44 g/mol. Its IUPAC name is 4,6-bis(1-adamantyl)-2-[6-[3-(9,9-dimethylfluoren-2-yl)-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]pyrimidine;iridium.

Molecular Properties

• Compound Name: 4,6-bis(1-adamantyl)-2-[6-[3-(9,9-dimethylfluoren-2-yl)-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]pyrimidine;iridium
• PubChem CID: 140838643
• Molecular Formula: C64H62IrN3-
• Molecular Weight: 1065.44 g/mol
• Exact Mass: 1065.46
• IUPAC Name: 4,6-bis(1-adamantyl)-2-[6-[3-(9,9-dimethylfluoren-2-yl)-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]pyrimidine;iridium
• SMILES: Cc1cc(C)cc(-c2ccccc2-c2c[c-]c(-c3ccc(-c4nc(C56CC7CC(CC(C7)C5)C6)cc(C56CC7CC(CC(C7)C5)C6)n4)cn3)cc2-c2ccc3c(c2)C(C)(C)c2ccccc2-3)c1.[Ir]
• InChI: InChI=1S/C64H62N3.Ir/c1-38-19-39(2)21-49(20-38)50-9-5-6-10-51(50)52-16-14-47(28-55(52)46-13-17-54-53-11-7-8-12-56(53)62(3,4)57(54)29-46)58-18-15-48(37-65-58)61-66-59(63-31-40-22-41(32-63)24-42(23-40)33-63)30-60(67-61)64-34-43-25-44(35-64)27-45(26-43)36-64;/h5-13,15-21,28-30,37,40-45H,22-27,31-36H2,1-4H3;/q-1
• InChIKey: QKIOBPLONKACKJ-UHFFFAOYSA-N
• XLogP: 15.86
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.44
LogP ≤ 5	15.86
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 4,6-bis(1-adamantyl)-2-[6-[3-(9,9-dimethylfluoren-2-yl)-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]pyrimidine;iridium?

The IUPAC name of 4,6-bis(1-adamantyl)-2-[6-[3-(9,9-dimethylfluoren-2-yl)-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]pyrimidine;iridium (CID 140838643) is 4,6-bis(1-adamantyl)-2-[6-[3-(9,9-dimethylfluoren-2-yl)-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]pyrimidine;iridium.

What is the SMILES notation for 4,6-bis(1-adamantyl)-2-[6-[3-(9,9-dimethylfluoren-2-yl)-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]pyrimidine;iridium?

The canonical SMILES for 4,6-bis(1-adamantyl)-2-[6-[3-(9,9-dimethylfluoren-2-yl)-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]pyrimidine;iridium is Cc1cc(C)cc(-c2ccccc2-c2c[c-]c(-c3ccc(-c4nc(C56CC7CC(CC(C7)C5)C6)cc(C56CC7CC(CC(C7)C5)C6)n4)cn3)cc2-c2ccc3c(c2)C(C)(C)c2ccccc2-3)c1.[Ir].

What is the InChIKey of 4,6-bis(1-adamantyl)-2-[6-[3-(9,9-dimethylfluoren-2-yl)-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]pyrimidine;iridium?

The InChIKey is QKIOBPLONKACKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62N3.Ir/c1-38-19-39(2)21-49(20-38)50-9-5-6-10-51(50)52-16-14-47(28-55(52)46-13-17-54-53-11-7-8-12-56(53)62(3,4)57(54)29-46)58-18-15-48(37-65-58)61-66-59(63-31-40-22-41(32-63)24-42(23-40)33-63)30-60(67-61)64-34-43-25-44(35-64)27-45(26-43)36-64;/h5-13,15-21,28-30,37,40-45H,22-27,31-36H2,1-4H3;/q-1;.

What are the key properties of 4,6-bis(1-adamantyl)-2-[6-[3-(9,9-dimethylfluoren-2-yl)-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]pyrimidine;iridium?

4,6-bis(1-adamantyl)-2-[6-[3-(9,9-dimethylfluoren-2-yl)-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]pyrimidine;iridium has a molecular weight of 1065.44 g/mol, XLogP of 15.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis(1-adamantyl)-2-[6-[3-(9,9-dimethylfluoren-2-yl)-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]pyrimidine;iridium is sourced from PubChem (CID 140838643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).