9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+)

C107H101IrN4 — CID 149105527

IUPAC9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+)
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(-c3cc(C(C)(C)C)ccc3C3CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4ccccc4)CC(c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-n4c5ccccc5c5cc(-c6ccccc6)ccc54)C3)c(-c3ccccc3)c2)c1.[Ir+3]
InChIInChI=1S/C107H101N4.Ir/c1-103(2,3)79-43-48-85(94(64-79)88-45-39-73(61-92(88)70-31-21-17-22-32-70)97-66-81(51-54-108-97)105(7,8)9)77-57-76(58-78(59-77)86-49-44-80(104(4,5)6)65-95(86)89-46-40-74(62-93(89)71-33-23-18-24-34-71)98-67-82(52-55-109-98)106(10,11)12)84-35-25-26-36-87(84)91-47-41-75(99-68-83(53-56-110-99)107(13,14)15)63-102(91)111-100-38-28-27-37-90(100)96-60-72(42-50-101(96)111)69-29-19-16-20-30-69;/h16-38,42-56,60-68,76-78H,57-59H2,1-15H3;/q-3;+3
InChIKeyUWIIEWXUKKBVRO-UHFFFAOYSA-N
MW1635.23 g/mol
LogP28.69
Rot. Bonds13

About 9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+)

9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+) (PubChem CID 149105527) has the molecular formula C107H101IrN4 and a molecular weight of 1635.23 g/mol. Its IUPAC name is 9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+).

Molecular Properties

Compound Name9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+)
PubChem CID149105527
Molecular FormulaC107H101IrN4
Molecular Weight1635.23 g/mol
Exact Mass1634.77
IUPAC Name9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+)
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(-c3cc(C(C)(C)C)ccc3C3CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4ccccc4)CC(c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-n4c5ccccc5c5cc(-c6ccccc6)ccc54)C3)c(-c3ccccc3)c2)c1.[Ir+3]
InChIInChI=1S/C107H101N4.Ir/c1-103(2,3)79-43-48-85(94(64-79)88-45-39-73(61-92(88)70-31-21-17-22-32-70)97-66-81(51-54-108-97)105(7,8)9)77-57-76(58-78(59-77)86-49-44-80(104(4,5)6)65-95(86)89-46-40-74(62-93(89)71-33-23-18-24-34-71)98-67-82(52-55-109-98)106(10,11)12)84-35-25-26-36-87(84)91-47-41-75(99-68-83(53-56-110-99)107(13,14)15)63-102(91)111-100-38-28-27-37-90(100)96-60-72(42-50-101(96)111)69-29-19-16-20-30-69;/h16-38,42-56,60-68,76-78H,57-59H2,1-15H3;/q-3;+3
InChIKeyUWIIEWXUKKBVRO-UHFFFAOYSA-N
XLogP28.69
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001635.23
LogP ≤ 528.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+)?
The IUPAC name of 9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+) (CID 149105527) is 9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+).
What is the SMILES notation for 9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+)?
The canonical SMILES for 9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+) is CC(C)(C)c1ccnc(-c2[c-]cc(-c3cc(C(C)(C)C)ccc3C3CC(c4ccc(C(C)(C)C)cc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4ccccc4)CC(c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-n4c5ccccc5c5cc(-c6ccccc6)ccc54)C3)c(-c3ccccc3)c2)c1.[Ir+3].
What is the InChIKey of 9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+)?
The InChIKey is UWIIEWXUKKBVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H101N4.Ir/c1-103(2,3)79-43-48-85(94(64-79)88-45-39-73(61-92(88)70-31-21-17-22-32-70)97-66-81(51-54-108-97)105(7,8)9)77-57-76(58-78(59-77)86-49-44-80(104(4,5)6)65-95(86)89-46-40-74(62-93(89)71-33-23-18-24-34-71)98-67-82(52-55-109-98)106(10,11)12)84-35-25-26-36-87(84)91-47-41-75(99-68-83(53-56-110-99)107(13,14)15)63-102(91)111-100-38-28-27-37-90(100)96-60-72(42-50-101(96)111)69-29-19-16-20-30-69;/h16-38,42-56,60-68,76-78H,57-59H2,1-15H3;/q-3;+3.
What are the key properties of 9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+)?
9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+) has a molecular weight of 1635.23 g/mol, XLogP of 28.69, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-[3,5-bis[4-tert-butyl-2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-5-id-1-yl]phenyl]cyclohexyl]phenyl]-5-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-3-phenylcarbazole;iridium(3+) is sourced from PubChem (CID 149105527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).