iridium(3+);3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-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

C107H72F6IrN5 — CID 153319955

About iridium(3+);3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-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+);3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-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 (PubChem CID 153319955) has the molecular formula C107H72F6IrN5 and a molecular weight of 1733.99 g/mol. Its IUPAC name is iridium(3+);3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-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.

Molecular Properties

• Compound Name: iridium(3+);3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-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
• PubChem CID: 153319955
• Molecular Formula: C107H72F6IrN5
• Molecular Weight: 1733.99 g/mol
• Exact Mass: 1733.53
• IUPAC Name: iridium(3+);3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-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
• 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-n4c5ccccc5c5cc(-c6ccccc6)ccc54)c3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2)c1)C(F)(F)F.[Ir+3]
• InChI: InChI=1S/C107H72F6N5.Ir/c1-104(2,106(108,109)110)79-53-56-115-96(66-79)74-44-49-90(102(64-74)117-98-41-22-20-38-88(98)93-61-71(46-51-100(93)117)68-26-8-5-9-27-68)85-36-18-15-33-82(85)77-58-76(81-32-14-17-35-84(81)87-48-43-73(95-40-24-25-55-114-95)63-92(87)70-30-12-7-13-31-70)59-78(60-77)83-34-16-19-37-86(83)91-50-45-75(97-67-80(54-57-116-97)105(3,4)107(111,112)113)65-103(91)118-99-42-23-21-39-89(99)94-62-72(47-52-101(94)118)69-28-10-6-11-29-69;/h5-42,46-67H,1-4H3;/q-3;+3
• InChIKey: PPVYPXFMEDYNBQ-UHFFFAOYSA-N
• XLogP: 29.15
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1733.99
LogP ≤ 5	29.15
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 iridium(3+);3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-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?

The IUPAC name of iridium(3+);3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-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 (CID 153319955) is iridium(3+);3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-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.

What is the SMILES notation for iridium(3+);3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-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?

The canonical SMILES for iridium(3+);3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-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 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-n4c5ccccc5c5cc(-c6ccccc6)ccc54)c3)c(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2)c1)C(F)(F)F.[Ir+3].

What is the InChIKey of iridium(3+);3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-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?

The InChIKey is PPVYPXFMEDYNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H72F6N5.Ir/c1-104(2,106(108,109)110)79-53-56-115-96(66-79)74-44-49-90(102(64-74)117-98-41-22-20-38-88(98)93-61-71(46-51-100(93)117)68-26-8-5-9-27-68)85-36-18-15-33-82(85)77-58-76(81-32-14-17-35-84(81)87-48-43-73(95-40-24-25-55-114-95)63-92(87)70-30-12-7-13-31-70)59-78(60-77)83-34-16-19-37-86(83)91-50-45-75(97-67-80(54-57-116-97)105(3,4)107(111,112)113)65-103(91)118-99-42-23-21-39-89(99)94-62-72(47-52-101(94)118)69-28-10-6-11-29-69;/h5-42,46-67H,1-4H3;/q-3;+3.

What are the key properties of iridium(3+);3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-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+);3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-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 has a molecular weight of 1733.99 g/mol, XLogP of 29.15, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-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 is sourced from PubChem (CID 153319955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).