4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-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]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine
C241H186F6Ir3N9 — CID 157440521
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-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]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine
SMILESCC(C)(C)c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4cccc(-c5ccccc5)c4)c3)c(-c3cccc(-c4ccccc4)c3)c2)nc1.CC(C)(c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C(F)(F)F)ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)c3)cc2)nc1)C(F)(F)F.CCCC(C)(C)c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)CCC)ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)c3)cc2)nc1.[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/C95H72N3.C75H64N3.C71H50F6N3.3Ir/c1-94(2,3)77-51-53-97-93(62-77)73-45-49-87(90(61-73)70-35-25-33-68(55-70)65-28-12-8-13-29-65)84-41-21-18-38-81(84)76-57-74(79-36-16-19-39-82(79)85-47-43-71(91-42-22-23-52-96-91)59-88(85)66-30-14-9-15-31-66)56-75(58-76)80-37-17-20-40-83(80)86-48-44-72(92-50-46-78(63-98-92)95(4,5)6)60-89(86)69-34-24-32-67(54-69)64-26-10-7-11-27-64;1-7-42-74(3,4)61-41-45-77-73(50-61)56-35-31-54(32-36-56)64-23-13-15-25-66(64)59-46-58(65-24-14-12-22-63(65)53-29-33-55(34-30-53)72-40-38-62(51-78-72)75(5,6)43-8-2)47-60(48-59)67-26-16-17-27-68(67)69-39-37-57(71-28-18-19-44-76-71)49-70(69)52-20-10-9-11-21-52;1-68(2,70(72,73)74)55-37-39-79-67(44-55)50-31-27-48(28-32-50)58-19-9-11-21-60(58)53-40-52(59-20-10-8-18-57(59)47-25-29-49(30-26-47)66-36-34-56(45-80-66)69(3,4)71(75,76)77)41-54(42-53)61-22-12-13-23-62(61)63-35-33-51(65-24-14-15-38-78-65)43-64(63)46-16-6-5-7-17-46;;;/h7-42,46-63H,1-6H3;9-33,35,38-41,44-51H,7-8,42-43H2,1-6H3;5-29,31,34-45H,1-4H3;;;/q3*-3;3*+3
InChIKeyKMHGETQXQCCAEV-UHFFFAOYSA-N
MW3898.84 g/mol
LogP64.92
Rot. Bonds42
About 4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-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]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine
4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-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]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine (PubChem CID 157440521) has the molecular formula C241H186F6Ir3N9 and a molecular weight of 3898.84 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-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]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine.
Molecular Properties
| Compound Name | 4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-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]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine |
|---|---|
| PubChem CID | 157440521 |
| Molecular Formula | C241H186F6Ir3N9 |
| Molecular Weight | 3898.84 g/mol |
| Exact Mass | 3898.36 |
| IUPAC Name | 4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-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]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine |
| SMILES | CC(C)(C)c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4cccc(-c5ccccc5)c4)c3)c(-c3cccc(-c4ccccc4)c3)c2)nc1.CC(C)(c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C(F)(F)F)ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)c3)cc2)nc1)C(F)(F)F.CCCC(C)(C)c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)CCC)ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)c3)cc2)nc1.[Ir+3].[Ir+3].[Ir+3] |
| InChI | InChI=1S/C95H72N3.C75H64N3.C71H50F6N3.3Ir/c1-94(2,3)77-51-53-97-93(62-77)73-45-49-87(90(61-73)70-35-25-33-68(55-70)65-28-12-8-13-29-65)84-41-21-18-38-81(84)76-57-74(79-36-16-19-39-82(79)85-47-43-71(91-42-22-23-52-96-91)59-88(85)66-30-14-9-15-31-66)56-75(58-76)80-37-17-20-40-83(80)86-48-44-72(92-50-46-78(63-98-92)95(4,5)6)60-89(86)69-34-24-32-67(54-69)64-26-10-7-11-27-64;1-7-42-74(3,4)61-41-45-77-73(50-61)56-35-31-54(32-36-56)64-23-13-15-25-66(64)59-46-58(65-24-14-12-22-63(65)53-29-33-55(34-30-53)72-40-38-62(51-78-72)75(5,6)43-8-2)47-60(48-59)67-26-16-17-27-68(67)69-39-37-57(71-28-18-19-44-76-71)49-70(69)52-20-10-9-11-21-52;1-68(2,70(72,73)74)55-37-39-79-67(44-55)50-31-27-48(28-32-50)58-19-9-11-21-60(58)53-40-52(59-20-10-8-18-57(59)47-25-29-49(30-26-47)66-36-34-56(45-80-66)69(3,4)71(75,76)77)41-54(42-53)61-22-12-13-23-62(61)63-35-33-51(65-24-14-15-38-78-65)43-64(63)46-16-6-5-7-17-46;;;/h7-42,46-63H,1-6H3;9-33,35,38-41,44-51H,7-8,42-43H2,1-6H3;5-29,31,34-45H,1-4H3;;;/q3*-3;3*+3 |
| InChIKey | KMHGETQXQCCAEV-UHFFFAOYSA-N |
| XLogP | 64.92 |
| TPSA | 116.01 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 259 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3898.84 |
| LogP ≤ 5 | 64.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-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]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine?
The IUPAC name of 4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-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]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine (CID 157440521) is 4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-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]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine.
What is the SMILES notation for 4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-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]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine?
The canonical SMILES for 4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-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]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine is CC(C)(C)c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C)ccn5)cc4-c4cccc(-c5ccccc5)c4)c3)c(-c3cccc(-c4ccccc4)c3)c2)nc1.CC(C)(c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)C(F)(F)F)ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)c3)cc2)nc1)C(F)(F)F.CCCC(C)(C)c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5cc(C(C)(C)CCC)ccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4-c4ccccc4)c3)cc2)nc1.[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of 4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-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]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine?
The InChIKey is KMHGETQXQCCAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H72N3.C75H64N3.C71H50F6N3.3Ir/c1-94(2,3)77-51-53-97-93(62-77)73-45-49-87(90(61-73)70-35-25-33-68(55-70)65-28-12-8-13-29-65)84-41-21-18-38-81(84)76-57-74(79-36-16-19-39-82(79)85-47-43-71(91-42-22-23-52-96-91)59-88(85)66-30-14-9-15-31-66)56-75(58-76)80-37-17-20-40-83(80)86-48-44-72(92-50-46-78(63-98-92)95(4,5)6)60-89(86)69-34-24-32-67(54-69)64-26-10-7-11-27-64;1-7-42-74(3,4)61-41-45-77-73(50-61)56-35-31-54(32-36-56)64-23-13-15-25-66(64)59-46-58(65-24-14-12-22-63(65)53-29-33-55(34-30-53)72-40-38-62(51-78-72)75(5,6)43-8-2)47-60(48-59)67-26-16-17-27-68(67)69-39-37-57(71-28-18-19-44-76-71)49-70(69)52-20-10-9-11-21-52;1-68(2,70(72,73)74)55-37-39-79-67(44-55)50-31-27-48(28-32-50)58-19-9-11-21-60(58)53-40-52(59-20-10-8-18-57(59)47-25-29-49(30-26-47)66-36-34-56(45-80-66)69(3,4)71(75,76)77)41-54(42-53)61-22-12-13-23-62(61)63-35-33-51(65-24-14-15-38-78-65)43-64(63)46-16-6-5-7-17-46;;;/h7-42,46-63H,1-6H3;9-33,35,38-41,44-51H,7-8,42-43H2,1-6H3;5-29,31,34-45H,1-4H3;;;/q3*-3;3*+3.
What are the key properties of 4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-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]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine?
4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-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]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine has a molecular weight of 3898.84 g/mol, XLogP of 64.92, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-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]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine is sourced from PubChem (CID 157440521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157440521 — identifiers, structure, computed properties (public domain)
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