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

C86H66Ir2N6 — CID 153448970

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

5-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) (PubChem CID 153448970) has the molecular formula C86H66Ir2N6 and a molecular weight of 1567.95 g/mol. Its IUPAC name is 5-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))
• PubChem CID: 153448970
• Molecular Formula: C86H66Ir2N6
• Molecular Weight: 1567.95 g/mol
• Exact Mass: 1568.46
• IUPAC Name: 5-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))
• SMILES: [Ir+3].[Ir+3].[c-]1cc(-c2ccccc2C2CC(/C=C/c3c[c-]c(-c4ccccn4)cc3)CC(/C=C/c3c[c-]c(-c4ccccn4)cc3)C2)c[c-]c1-c1ncc(-c2ccccc2C2CC(/C=C/c3c[c-]c(-c4ccccn4)cc3)CC(/C=C/c3c[c-]c(-c4ccccn4)cc3)C2)cn1
• InChI: InChI=1S/C86H66N6.2Ir/c1-2-14-79(75-55-65(25-21-61-29-37-70(38-30-61)82-17-5-9-49-87-82)53-66(56-75)26-22-62-31-39-71(40-32-62)83-18-6-10-50-88-83)78(13-1)69-45-47-74(48-46-69)86-91-59-77(60-92-86)81-16-4-3-15-80(81)76-57-67(27-23-63-33-41-72(42-34-63)84-19-7-11-51-89-84)54-68(58-76)28-24-64-35-43-73(44-36-64)85-20-8-12-52-90-85;;/h1-37,39,41,43,45-46,49-52,59-60,65-68,75-76H,53-58H2;;/q-6;2*+3/b25-21+,26-22+,27-23+,28-24+
• InChIKey: AHSOOZQHPOJLFL-VBIHUMKRSA-N
• XLogP: 20.38
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1567.95
LogP ≤ 5	20.38
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[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+))?

The IUPAC name of 5-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) (CID 153448970) is 5-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)).

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

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

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

The InChIKey is AHSOOZQHPOJLFL-VBIHUMKRSA-N. The full InChI is InChI=1S/C86H66N6.2Ir/c1-2-14-79(75-55-65(25-21-61-29-37-70(38-30-61)82-17-5-9-49-87-82)53-66(56-75)26-22-62-31-39-71(40-32-62)83-18-6-10-50-88-83)78(13-1)69-45-47-74(48-46-69)86-91-59-77(60-92-86)81-16-4-3-15-80(81)76-57-67(27-23-63-33-41-72(42-34-63)84-19-7-11-51-89-84)54-68(58-76)28-24-64-35-43-73(44-36-64)85-20-8-12-52-90-85;;/h1-37,39,41,43,45-46,49-52,59-60,65-68,75-76H,53-58H2;;/q-6;2*+3/b25-21+,26-22+,27-23+,28-24+;;.

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

5-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) has a molecular weight of 1567.95 g/mol, XLogP of 20.38, 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[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]-2-[4-[2-[3,5-bis[(Z)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethenyl]cyclohexyl]phenyl]benzene-2,6-diid-1-yl]pyrimidine;bis(iridium(3+)) is sourced from PubChem (CID 153448970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).