2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]quinoline;iridium(3+)

C69H57Br3IrN3 — CID 153182201

About 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]quinoline;iridium(3+)

2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]quinoline;iridium(3+) (PubChem CID 153182201) has the molecular formula C69H57Br3IrN3 and a molecular weight of 1360.16 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]quinoline;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]quinoline;iridium(3+)
• PubChem CID: 153182201
• Molecular Formula: C69H57Br3IrN3
• Molecular Weight: 1360.16 g/mol
• Exact Mass: 1357.17
• IUPAC Name: 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]quinoline;iridium(3+)
• SMILES: CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3C3CC(c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4Br)CC(c4ccccc4-c4c[c-]c(-c5ccc6ccccc6n5)cc4Br)C3)c(Br)c2)c1.[Ir+3]
• InChI: InChI=1S/C69H57Br3N3.Ir/c1-68(2,3)50-31-33-73-66(41-50)45-24-28-59(62(71)39-45)56-20-12-9-17-53(56)48-35-47(52-16-8-11-19-55(52)58-27-23-44(38-61(58)70)65-30-26-43-15-7-14-22-64(43)75-65)36-49(37-48)54-18-10-13-21-57(54)60-29-25-46(40-63(60)72)67-42-51(32-34-74-67)69(4,5)6;/h7-22,26-34,38-42,47-49H,35-37H2,1-6H3;/q-3;+3
• InChIKey: ANNMYKNSENVBDU-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1360.16
LogP ≤ 5	20.14
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 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]quinoline;iridium(3+)?

The IUPAC name of 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]quinoline;iridium(3+) (CID 153182201) is 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]quinoline;iridium(3+).

What is the SMILES notation for 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]quinoline;iridium(3+)?

The canonical SMILES for 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]quinoline;iridium(3+) is CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3C3CC(c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4Br)CC(c4ccccc4-c4c[c-]c(-c5ccc6ccccc6n5)cc4Br)C3)c(Br)c2)c1.[Ir+3].

What is the InChIKey of 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]quinoline;iridium(3+)?

The InChIKey is ANNMYKNSENVBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H57Br3N3.Ir/c1-68(2,3)50-31-33-73-66(41-50)45-24-28-59(62(71)39-45)56-20-12-9-17-53(56)48-35-47(52-16-8-11-19-55(52)58-27-23-44(38-61(58)70)65-30-26-43-15-7-14-22-64(43)75-65)36-49(37-48)54-18-10-13-21-57(54)60-29-25-46(40-63(60)72)67-42-51(32-34-74-67)69(4,5)6;/h7-22,26-34,38-42,47-49H,35-37H2,1-6H3;/q-3;+3.

What are the key properties of 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]quinoline;iridium(3+)?

2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]quinoline;iridium(3+) has a molecular weight of 1360.16 g/mol, XLogP of 20.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-3-bromobenzene-6-id-1-yl]quinoline;iridium(3+) is sourced from PubChem (CID 153182201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).