5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))

C102H74Ir2N6 — CID 153448937

About 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))

5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) (PubChem CID 153448937) has the molecular formula C102H74Ir2N6 and a molecular weight of 1768.19 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))
• PubChem CID: 153448937
• Molecular Formula: C102H74Ir2N6
• Molecular Weight: 1768.19 g/mol
• Exact Mass: 1768.52
• IUPAC Name: 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))
• SMILES: [Ir+3].[Ir+3].[c-]1cc(-c2ccccc2C2CC(c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)CC(c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)C2)c[c-]c1-c1ncc(-c2ccccc2C2CC(c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)CC(c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)C2)cn1
• InChI: InChI=1S/C102H74N6.2Ir/c1-6-26-91(86(21-1)69-37-47-74(48-38-69)98-33-13-17-57-103-98)79-61-80(92-27-7-2-22-87(92)70-39-49-75(50-40-70)99-34-14-18-58-104-99)63-81(62-79)95-30-10-5-25-90(95)73-45-55-78(56-46-73)102-107-67-85(68-108-102)97-32-12-11-31-96(97)84-65-82(93-28-8-3-23-88(93)71-41-51-76(52-42-71)100-35-15-19-59-105-100)64-83(66-84)94-29-9-4-24-89(94)72-43-53-77(54-44-72)101-36-16-20-60-106-101;;/h1-47,49,51,53,57-60,67-68,79-84H,61-66H2;;/q-6;2*+3
• InChIKey: MADPCHNEGUSXNN-UHFFFAOYSA-N
• XLogP: 24.86
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1768.19
LogP ≤ 5	24.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))?

The IUPAC name of 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) (CID 153448937) is 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)).

What is the SMILES notation for 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))?

The canonical SMILES for 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) is [Ir+3].[Ir+3].[c-]1cc(-c2ccccc2C2CC(c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)CC(c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)C2)c[c-]c1-c1ncc(-c2ccccc2C2CC(c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)CC(c3ccccc3-c3c[c-]c(-c4ccccn4)cc3)C2)cn1.

What is the InChIKey of 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))?

The InChIKey is MADPCHNEGUSXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H74N6.2Ir/c1-6-26-91(86(21-1)69-37-47-74(48-38-69)98-33-13-17-57-103-98)79-61-80(92-27-7-2-22-87(92)70-39-49-75(50-40-70)99-34-14-18-58-104-99)63-81(62-79)95-30-10-5-25-90(95)73-45-55-78(56-46-73)102-107-67-85(68-108-102)97-32-12-11-31-96(97)84-65-82(93-28-8-3-23-88(93)71-41-51-76(52-42-71)100-35-15-19-59-105-100)64-83(66-84)94-29-9-4-24-89(94)72-43-53-77(54-44-72)101-36-16-20-60-106-101;;/h1-47,49,51,53,57-60,67-68,79-84H,61-66H2;;/q-6;2*+3.

What are the key properties of 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))?

5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) has a molecular weight of 1768.19 g/mol, XLogP of 24.86, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) is sourced from PubChem (CID 153448937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).