3-[4-[2-[4-(4-tert-butyl-2-pyridinyl)-2-(9-phenylcarbazol-3-yl)benzene-5-id-1-yl]phenyl]-2,3,5,6-tetramethylphenyl]-2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;bis(iridium)

C97H73Ir2N5-2 — CID 153295062

About 3-[4-[2-[4-(4-tert-butyl-2-pyridinyl)-2-(9-phenylcarbazol-3-yl)benzene-5-id-1-yl]phenyl]-2,3,5,6-tetramethylphenyl]-2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;bis(iridium)

3-[4-[2-[4-(4-tert-butyl-2-pyridinyl)-2-(9-phenylcarbazol-3-yl)benzene-5-id-1-yl]phenyl]-2,3,5,6-tetramethylphenyl]-2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;bis(iridium) (PubChem CID 153295062) has the molecular formula C97H73Ir2N5-2 and a molecular weight of 1693.12 g/mol. Its IUPAC name is 3-[4-[2-[4-(4-tert-butyl-2-pyridinyl)-2-(9-phenylcarbazol-3-yl)benzene-5-id-1-yl]phenyl]-2,3,5,6-tetramethylphenyl]-2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;bis(iridium).

Molecular Properties

• Compound Name: 3-[4-[2-[4-(4-tert-butyl-2-pyridinyl)-2-(9-phenylcarbazol-3-yl)benzene-5-id-1-yl]phenyl]-2,3,5,6-tetramethylphenyl]-2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;bis(iridium)
• PubChem CID: 153295062
• Molecular Formula: C97H73Ir2N5-2
• Molecular Weight: 1693.12 g/mol
• Exact Mass: 1693.51
• IUPAC Name: 3-[4-[2-[4-(4-tert-butyl-2-pyridinyl)-2-(9-phenylcarbazol-3-yl)benzene-5-id-1-yl]phenyl]-2,3,5,6-tetramethylphenyl]-2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;bis(iridium)
• SMILES: Cc1cc(-c2ccccn2)[c-]cc1-c1cc2c(cc1-c1c(C)c(C)c(-c3ccccc3-c3c[c-]c(-c4cc(C(C)(C)C)ccn4)cc3-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c(C)c1C)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc1n2-c1ccccc1.[Ir].[Ir]
• InChI: InChI=1S/C97H73N5.2Ir/c1-60-52-68(87-36-24-25-50-98-87)39-44-74(60)81-59-94-85(84-54-66(42-47-93(84)102(94)73-30-16-11-17-31-73)65-41-46-91-82(53-65)77-33-20-22-37-89(77)100(91)71-26-12-9-13-27-71)58-86(81)96-63(4)61(2)95(62(3)64(96)5)79-35-19-18-32-75(79)76-45-40-69(88-57-70(49-51-99-88)97(6,7)8)56-80(76)67-43-48-92-83(55-67)78-34-21-23-38-90(78)101(92)72-28-14-10-15-29-72;;/h9-38,41-59H,1-8H3;;/q-2
• InChIKey: RJMOPAVFSBBTKY-UHFFFAOYSA-N
• XLogP: 25.54
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1693.12
LogP ≤ 5	25.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(4-tert-butyl-2-pyridinyl)-2-(9-phenylcarbazol-3-yl)benzene-5-id-1-yl]phenyl]-2,3,5,6-tetramethylphenyl]-2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;bis(iridium)?

The IUPAC name of 3-[4-[2-[4-(4-tert-butyl-2-pyridinyl)-2-(9-phenylcarbazol-3-yl)benzene-5-id-1-yl]phenyl]-2,3,5,6-tetramethylphenyl]-2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;bis(iridium) (CID 153295062) is 3-[4-[2-[4-(4-tert-butyl-2-pyridinyl)-2-(9-phenylcarbazol-3-yl)benzene-5-id-1-yl]phenyl]-2,3,5,6-tetramethylphenyl]-2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;bis(iridium).

What is the SMILES notation for 3-[4-[2-[4-(4-tert-butyl-2-pyridinyl)-2-(9-phenylcarbazol-3-yl)benzene-5-id-1-yl]phenyl]-2,3,5,6-tetramethylphenyl]-2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;bis(iridium)?

The canonical SMILES for 3-[4-[2-[4-(4-tert-butyl-2-pyridinyl)-2-(9-phenylcarbazol-3-yl)benzene-5-id-1-yl]phenyl]-2,3,5,6-tetramethylphenyl]-2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;bis(iridium) is Cc1cc(-c2ccccn2)[c-]cc1-c1cc2c(cc1-c1c(C)c(C)c(-c3ccccc3-c3c[c-]c(-c4cc(C(C)(C)C)ccn4)cc3-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c(C)c1C)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc1n2-c1ccccc1.[Ir].[Ir].

What is the InChIKey of 3-[4-[2-[4-(4-tert-butyl-2-pyridinyl)-2-(9-phenylcarbazol-3-yl)benzene-5-id-1-yl]phenyl]-2,3,5,6-tetramethylphenyl]-2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;bis(iridium)?

The InChIKey is RJMOPAVFSBBTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H73N5.2Ir/c1-60-52-68(87-36-24-25-50-98-87)39-44-74(60)81-59-94-85(84-54-66(42-47-93(84)102(94)73-30-16-11-17-31-73)65-41-46-91-82(53-65)77-33-20-22-37-89(77)100(91)71-26-12-9-13-27-71)58-86(81)96-63(4)61(2)95(62(3)64(96)5)79-35-19-18-32-75(79)76-45-40-69(88-57-70(49-51-99-88)97(6,7)8)56-80(76)67-43-48-92-83(55-67)78-34-21-23-38-90(78)101(92)72-28-14-10-15-29-72;;/h9-38,41-59H,1-8H3;;/q-2;;.

What are the key properties of 3-[4-[2-[4-(4-tert-butyl-2-pyridinyl)-2-(9-phenylcarbazol-3-yl)benzene-5-id-1-yl]phenyl]-2,3,5,6-tetramethylphenyl]-2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;bis(iridium)?

3-[4-[2-[4-(4-tert-butyl-2-pyridinyl)-2-(9-phenylcarbazol-3-yl)benzene-5-id-1-yl]phenyl]-2,3,5,6-tetramethylphenyl]-2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;bis(iridium) has a molecular weight of 1693.12 g/mol, XLogP of 25.54, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-(4-tert-butyl-2-pyridinyl)-2-(9-phenylcarbazol-3-yl)benzene-5-id-1-yl]phenyl]-2,3,5,6-tetramethylphenyl]-2-(2-methyl-4-pyridin-2-ylbenzene-5-id-1-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;bis(iridium) is sourced from PubChem (CID 153295062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).