iridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine)

C133H155IrN4 — CID 58904126

IUPACiridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine)
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc(-c6ccc(-c7ccc8c(c7)C(CCCCCCCC)(CCCCCCCC)c7cc(-c9c[c-]c(-c%10ccc(C)cn%10)cc9)ccc7-8)cn6)cc5)ccc3-4)cc21.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C111H139N2.2C11H8N.Ir/c1-9-15-21-27-33-39-69-109(70-40-34-28-22-16-10-2)101-75-83(7)45-61-95(101)96-64-57-91(78-104(96)109)92-58-65-99-97-62-55-89(76-102(97)110(105(99)79-92,71-41-35-29-23-17-11-3)72-42-36-30-24-18-12-4)86-49-53-88(54-50-86)108-68-60-94(82-113-108)93-59-66-100-98-63-56-90(85-47-51-87(52-48-85)107-67-46-84(8)81-112-107)77-103(98)111(106(100)80-93,73-43-37-31-25-19-13-5)74-44-38-32-26-20-14-6;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h45-51,53-68,75-82H,9-44,69-74H2,1-8H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyQHGLCMMGOSEENE-UHFFFAOYSA-N
MW2001.95 g/mol
LogP39.29
Rot. Bonds50

About iridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine)

iridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine) (PubChem CID 58904126) has the molecular formula C133H155IrN4 and a molecular weight of 2001.95 g/mol. Its IUPAC name is iridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine).

Molecular Properties

Compound Nameiridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine)
PubChem CID58904126
Molecular FormulaC133H155IrN4
Molecular Weight2001.95 g/mol
Exact Mass2001.19
IUPAC Nameiridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine)
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc(-c6ccc(-c7ccc8c(c7)C(CCCCCCCC)(CCCCCCCC)c7cc(-c9c[c-]c(-c%10ccc(C)cn%10)cc9)ccc7-8)cn6)cc5)ccc3-4)cc21.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C111H139N2.2C11H8N.Ir/c1-9-15-21-27-33-39-69-109(70-40-34-28-22-16-10-2)101-75-83(7)45-61-95(101)96-64-57-91(78-104(96)109)92-58-65-99-97-62-55-89(76-102(97)110(105(99)79-92,71-41-35-29-23-17-11-3)72-42-36-30-24-18-12-4)86-49-53-88(54-50-86)108-68-60-94(82-113-108)93-59-66-100-98-63-56-90(85-47-51-87(52-48-85)107-67-46-84(8)81-112-107)77-103(98)111(106(100)80-93,73-43-37-31-25-19-13-5)74-44-38-32-26-20-14-6;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h45-51,53-68,75-82H,9-44,69-74H2,1-8H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyQHGLCMMGOSEENE-UHFFFAOYSA-N
XLogP39.29
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds50
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002001.95
LogP ≤ 539.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine) with MolForge

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Related Compounds

5,15-Bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin tetrachloride
CID 46881111
3-(9,9-Dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole
CID 86070330
2,2',7,7'-Tetra(pyridin-4-yl)-9,9'-spirobi[fluorene]
CID 58085428
9,9-bis(2-ethylhexyl)-N,N-diphenyl-7-[2-(6-pyridin-2-yl-2-pyridinyl)-4-pyridinyl]fluoren-2-amine
CID 67290137
4-(9,9-Dihexylfluoren-2-yl)-2-phenyl-6-pyridin-2-ylpyridine
CID 67471921
5,15-Bis[5-(9,9-dimethylfluoren-2-yl)-1-methylpyridin-1-ium-3-yl]-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 46881112
2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine
CID 58793047
iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine;2-spiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-ylpyridine
CID 58793129
iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine;2-N',2-N',7-N',7-N'-tetraphenyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine
CID 58793134
2-(2',7'-dinaphthalen-1-ylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine
CID 58793155
platinum(2+);bis(7-(trifluoromethyl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene])
CID 59661527
3-Fluoro-6-[3-[9-(3-fluoro-9,9-dimethylindeno[2,1-b]pyridin-6-yl)carbazol-3-yl]carbazol-9-yl]-9,9-dimethylindeno[2,1-b]pyridine
CID 117726979

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine)?
The IUPAC name of iridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine) (CID 58904126) is iridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine).
What is the SMILES notation for iridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine)?
The canonical SMILES for iridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine) is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc(-c6ccc(-c7ccc8c(c7)C(CCCCCCCC)(CCCCCCCC)c7cc(-c9c[c-]c(-c%10ccc(C)cn%10)cc9)ccc7-8)cn6)cc5)ccc3-4)cc21.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine)?
The InChIKey is QHGLCMMGOSEENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H139N2.2C11H8N.Ir/c1-9-15-21-27-33-39-69-109(70-40-34-28-22-16-10-2)101-75-83(7)45-61-95(101)96-64-57-91(78-104(96)109)92-58-65-99-97-62-55-89(76-102(97)110(105(99)79-92,71-41-35-29-23-17-11-3)72-42-36-30-24-18-12-4)86-49-53-88(54-50-86)108-68-60-94(82-113-108)93-59-66-100-98-63-56-90(85-47-51-87(52-48-85)107-67-46-84(8)81-112-107)77-103(98)111(106(100)80-93,73-43-37-31-25-19-13-5)74-44-38-32-26-20-14-6;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h45-51,53-68,75-82H,9-44,69-74H2,1-8H3;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine)?
iridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine) has a molecular weight of 2001.95 g/mol, XLogP of 39.29, 50 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-[4-[7-(7-methyl-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluoren-2-yl]phenyl]-5-[7-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]-9,9-dioctylfluoren-2-yl]pyridine;bis(2-phenylpyridine) is sourced from PubChem (CID 58904126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).