iridium(3+);2-[4-(7-methyl-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)

C104H115IrN4 — CID 58904114

IUPACiridium(3+);2-[4-(7-methyl-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(-c3ccc(-c4ccc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(-c7c[c-]c(-c8ccc(C)cn8)cc7)ccc5-6)cn4)cc3)cc21.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C82H99N2.2C11H8N.Ir/c1-7-11-15-19-23-27-51-81(52-28-24-20-16-12-8-2)75-55-61(5)31-45-71(75)72-46-41-67(56-76(72)81)64-35-39-66(40-36-64)80-50-44-70(60-84-80)69-43-48-74-73-47-42-68(63-33-37-65(38-34-63)79-49-32-62(6)59-83-79)57-77(73)82(78(74)58-69,53-29-25-21-17-13-9-3)54-30-26-22-18-14-10-4;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h31-37,39-50,55-60H,7-30,51-54H2,1-6H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyNRVUAYUAOYHHGA-UHFFFAOYSA-N
MW1613.31 g/mol
LogP29.86
Rot. Bonds35

About iridium(3+);2-[4-(7-methyl-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-methyl-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 58904114) has the molecular formula C104H115IrN4 and a molecular weight of 1613.31 g/mol. Its IUPAC name is iridium(3+);2-[4-(7-methyl-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-methyl-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 CID58904114
Molecular FormulaC104H115IrN4
Molecular Weight1613.31 g/mol
Exact Mass1612.88
IUPAC Nameiridium(3+);2-[4-(7-methyl-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(-c3ccc(-c4ccc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(-c7c[c-]c(-c8ccc(C)cn8)cc7)ccc5-6)cn4)cc3)cc21.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C82H99N2.2C11H8N.Ir/c1-7-11-15-19-23-27-51-81(52-28-24-20-16-12-8-2)75-55-61(5)31-45-71(75)72-46-41-67(56-76(72)81)64-35-39-66(40-36-64)80-50-44-70(60-84-80)69-43-48-74-73-47-42-68(63-33-37-65(38-34-63)79-49-32-62(6)59-83-79)57-77(73)82(78(74)58-69,53-29-25-21-17-13-9-3)54-30-26-22-18-14-10-4;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h31-37,39-50,55-60H,7-30,51-54H2,1-6H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyNRVUAYUAOYHHGA-UHFFFAOYSA-N
XLogP29.86
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001613.31
LogP ≤ 529.86
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-methyl-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
iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine;2-N',2-N',7-N',7-N'-tetramethyl-6-pyridin-2-ylspiro[3,5-dihydro-1H-inden-5-ide-2,9'-fluorene]-2',7'-diamine
CID 58793154
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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-[4-(7-methyl-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-methyl-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 58904114) is iridium(3+);2-[4-(7-methyl-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-methyl-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-methyl-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(-c3ccc(-c4ccc(-c5ccc6c(c5)C(CCCCCCCC)(CCCCCCCC)c5cc(-c7c[c-]c(-c8ccc(C)cn8)cc7)ccc5-6)cn4)cc3)cc21.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);2-[4-(7-methyl-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 NRVUAYUAOYHHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H99N2.2C11H8N.Ir/c1-7-11-15-19-23-27-51-81(52-28-24-20-16-12-8-2)75-55-61(5)31-45-71(75)72-46-41-67(56-76(72)81)64-35-39-66(40-36-64)80-50-44-70(60-84-80)69-43-48-74-73-47-42-68(63-33-37-65(38-34-63)79-49-32-62(6)59-83-79)57-77(73)82(78(74)58-69,53-29-25-21-17-13-9-3)54-30-26-22-18-14-10-4;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h31-37,39-50,55-60H,7-30,51-54H2,1-6H3;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);2-[4-(7-methyl-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-methyl-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 1613.31 g/mol, XLogP of 29.86, 35 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-methyl-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 58904114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).