9-[2-[2-[3-[2-[2-carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+)

C95H64F6IrN5 — CID 153319951

About 9-[2-[2-[3-[2-[2-carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+)

9-[2-[2-[3-[2-[2-carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+) (PubChem CID 153319951) has the molecular formula C95H64F6IrN5 and a molecular weight of 1581.80 g/mol. Its IUPAC name is 9-[2-[2-[3-[2-[2-carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+).

Molecular Properties

• Compound Name: 9-[2-[2-[3-[2-[2-carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+)
• PubChem CID: 153319951
• Molecular Formula: C95H64F6IrN5
• Molecular Weight: 1581.80 g/mol
• Exact Mass: 1581.47
• IUPAC Name: 9-[2-[2-[3-[2-[2-carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+)
• SMILES: CC(C)(c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C(F)(F)F)ccn5)cc4-n4c5ccccc5c5ccccc54)c3)c(-n3c4ccccc4c4ccccc43)c2)c1)C(F)(F)F.[Ir+3]
• InChI: InChI=1S/C95H64F6N5.Ir/c1-92(2,94(96,97)98)67-47-50-103-84(58-67)62-42-45-80(90(56-62)105-86-37-18-14-32-76(86)77-33-15-19-38-87(77)105)73-30-12-9-27-70(73)65-52-64(69-26-8-11-29-72(69)75-44-41-61(83-36-22-23-49-102-83)55-82(75)60-24-6-5-7-25-60)53-66(54-65)71-28-10-13-31-74(71)81-46-43-63(85-59-68(48-51-104-85)93(3,4)95(99,100)101)57-91(81)106-88-39-20-16-34-78(88)79-35-17-21-40-89(79)106;/h5-40,44-59H,1-4H3;/q-3;+3
• InChIKey: CRVFBIZAHAKCSH-UHFFFAOYSA-N
• XLogP: 25.81
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1581.80
LogP ≤ 5	25.81
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 9-[2-[2-[3-[2-[2-carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+)?

The IUPAC name of 9-[2-[2-[3-[2-[2-carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+) (CID 153319951) is 9-[2-[2-[3-[2-[2-carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+).

What is the SMILES notation for 9-[2-[2-[3-[2-[2-carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+)?

The canonical SMILES for 9-[2-[2-[3-[2-[2-carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+) is CC(C)(c1ccnc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C(F)(F)F)ccn5)cc4-n4c5ccccc5c5ccccc54)c3)c(-n3c4ccccc4c4ccccc43)c2)c1)C(F)(F)F.[Ir+3].

What is the InChIKey of 9-[2-[2-[3-[2-[2-carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+)?

The InChIKey is CRVFBIZAHAKCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H64F6N5.Ir/c1-92(2,94(96,97)98)67-47-50-103-84(58-67)62-42-45-80(90(56-62)105-86-37-18-14-32-76(86)77-33-15-19-38-87(77)105)73-30-12-9-27-70(73)65-52-64(69-26-8-11-29-72(69)75-44-41-61(83-36-22-23-49-102-83)55-82(75)60-24-6-5-7-25-60)53-66(54-65)71-28-10-13-31-74(71)81-46-43-63(85-59-68(48-51-104-85)93(3,4)95(99,100)101)57-91(81)106-88-39-20-16-34-78(88)79-35-17-21-40-89(79)106;/h5-40,44-59H,1-4H3;/q-3;+3.

What are the key properties of 9-[2-[2-[3-[2-[2-carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+)?

9-[2-[2-[3-[2-[2-carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+) has a molecular weight of 1581.80 g/mol, XLogP of 25.81, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-[3-[2-[2-carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+) is sourced from PubChem (CID 153319951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).