5-[2-[3,5-bis[2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium

C82H51IrN9O2-2 — CID 140838654

About 5-[2-[3,5-bis[2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium

5-[2-[3,5-bis[2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium (PubChem CID 140838654) has the molecular formula C82H51IrN9O2-2 and a molecular weight of 1386.59 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium.

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium
• PubChem CID: 140838654
• Molecular Formula: C82H51IrN9O2-2
• Molecular Weight: 1386.59 g/mol
• Exact Mass: 1386.38
• IUPAC Name: 5-[2-[3,5-bis[2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium
• SMILES: O=C(O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cn4)cc3)c2)cn1.[Ir]
• InChI: InChI=1S/C82H51N9O2.Ir/c92-82(93)75-46-41-61(50-85-75)69-29-15-18-32-72(69)66-48-64(70-30-16-13-27-67(70)53-33-37-55(38-34-53)73-44-42-62(51-83-73)80-88-76(57-19-5-1-6-20-57)86-77(89-80)58-21-7-2-8-22-58)47-65(49-66)71-31-17-14-28-68(71)54-35-39-56(40-36-54)74-45-43-63(52-84-74)81-90-78(59-23-9-3-10-24-59)87-79(91-81)60-25-11-4-12-26-60;/h1-37,39,41-52H,(H,92,93);/q-2
• InChIKey: GFMPBQHTXAJRJX-UHFFFAOYSA-N
• XLogP: 18.88
• TPSA: 153.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1386.59
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium?

The IUPAC name of 5-[2-[3,5-bis[2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium (CID 140838654) is 5-[2-[3,5-bis[2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium.

What is the SMILES notation for 5-[2-[3,5-bis[2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium?

The canonical SMILES for 5-[2-[3,5-bis[2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium is O=C(O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cn4)cc3)cc(-c3ccccc3-c3c[c-]c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cn4)cc3)c2)cn1.[Ir].

What is the InChIKey of 5-[2-[3,5-bis[2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium?

The InChIKey is GFMPBQHTXAJRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H51N9O2.Ir/c92-82(93)75-46-41-61(50-85-75)69-29-15-18-32-72(69)66-48-64(70-30-16-13-27-67(70)53-33-37-55(38-34-53)73-44-42-62(51-83-73)80-88-76(57-19-5-1-6-20-57)86-77(89-80)58-21-7-2-8-22-58)47-65(49-66)71-31-17-14-28-68(71)54-35-39-56(40-36-54)74-45-43-63(52-84-74)81-90-78(59-23-9-3-10-24-59)87-79(91-81)60-25-11-4-12-26-60;/h1-37,39,41-52H,(H,92,93);/q-2;.

What are the key properties of 5-[2-[3,5-bis[2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium?

5-[2-[3,5-bis[2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium has a molecular weight of 1386.59 g/mol, XLogP of 18.88, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid;iridium is sourced from PubChem (CID 140838654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).