3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide

C127H101F3IrN9- — CID 158089736

IUPAC3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCCCC3)cc2)cc1.Cc1nc(C(F)(F)F)c[c-]c1-c1ccccn1.[Ir].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1cncc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(-c4cccc(-c5cccnc5)c4)c3)c2)c1
InChIInChI=1S/C46H46N2.C39H27N3.C30H20N2.C12H8F3N2.Ir/c1-34-8-20-40(21-9-34)47(41-22-10-35(2)11-23-41)44-28-16-38(17-29-44)46(32-6-5-7-33-46)39-18-30-45(31-19-39)48(42-24-12-36(3)13-25-42)43-26-14-37(4)15-27-43;1-7-28(34-13-4-16-40-25-34)19-31(10-1)37-22-38(32-11-2-8-29(20-32)35-14-5-17-41-26-35)24-39(23-37)33-12-3-9-30(21-33)36-15-6-18-42-27-36;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-8-9(10-4-2-3-7-16-10)5-6-11(17-8)12(13,14)15;/h8-31H,5-7,32-33H2,1-4H3;1-27H;1-20H;2-4,6-7H,1H3;/q;;;-1;
InChIKeyKCBHUMMJJFUKHL-UHFFFAOYSA-N
MW2002.48 g/mol
LogP34.13
Rot. Bonds17

About 3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide

3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide (PubChem CID 158089736) has the molecular formula C127H101F3IrN9- and a molecular weight of 2002.48 g/mol. Its IUPAC name is 3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide.

Molecular Properties

Compound Name3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide
PubChem CID158089736
Molecular FormulaC127H101F3IrN9-
Molecular Weight2002.48 g/mol
Exact Mass2001.78
IUPAC Name3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCCCC3)cc2)cc1.Cc1nc(C(F)(F)F)c[c-]c1-c1ccccn1.[Ir].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1cncc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(-c4cccc(-c5cccnc5)c4)c3)c2)c1
InChIInChI=1S/C46H46N2.C39H27N3.C30H20N2.C12H8F3N2.Ir/c1-34-8-20-40(21-9-34)47(41-22-10-35(2)11-23-41)44-28-16-38(17-29-44)46(32-6-5-7-33-46)39-18-30-45(31-19-39)48(42-24-12-36(3)13-25-42)43-26-14-37(4)15-27-43;1-7-28(34-13-4-16-40-25-34)19-31(10-1)37-22-38(32-11-2-8-29(20-32)35-14-5-17-41-26-35)24-39(23-37)33-12-3-9-30(21-33)36-15-6-18-42-27-36;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-8-9(10-4-2-3-7-16-10)5-6-11(17-8)12(13,14)15;/h8-31H,5-7,32-33H2,1-4H3;1-27H;1-20H;2-4,6-7H,1H3;/q;;;-1;
InChIKeyKCBHUMMJJFUKHL-UHFFFAOYSA-N
XLogP34.13
TPSA80.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002002.48
LogP ≤ 534.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide?
The IUPAC name of 3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide (CID 158089736) is 3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide.
What is the SMILES notation for 3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide?
The canonical SMILES for 3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCCCC3)cc2)cc1.Cc1nc(C(F)(F)F)c[c-]c1-c1ccccn1.[Ir].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1cncc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(-c4cccc(-c5cccnc5)c4)c3)c2)c1.
What is the InChIKey of 3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide?
The InChIKey is KCBHUMMJJFUKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N2.C39H27N3.C30H20N2.C12H8F3N2.Ir/c1-34-8-20-40(21-9-34)47(41-22-10-35(2)11-23-41)44-28-16-38(17-29-44)46(32-6-5-7-33-46)39-18-30-45(31-19-39)48(42-24-12-36(3)13-25-42)43-26-14-37(4)15-27-43;1-7-28(34-13-4-16-40-25-34)19-31(10-1)37-22-38(32-11-2-8-29(20-32)35-14-5-17-41-26-35)24-39(23-37)33-12-3-9-30(21-33)36-15-6-18-42-27-36;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-8-9(10-4-2-3-7-16-10)5-6-11(17-8)12(13,14)15;/h8-31H,5-7,32-33H2,1-4H3;1-27H;1-20H;2-4,6-7H,1H3;/q;;;-1;.
What are the key properties of 3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide?
3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide has a molecular weight of 2002.48 g/mol, XLogP of 34.13, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide is sourced from PubChem (CID 158089736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).