iridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine

C132H149IrN2O9- — CID 59348588

IUPACiridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine
SMILESC#CC#CC#CC#COc1cc2c(cc1OCCCCCCCC)-c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1C21c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(c3ccc(OCCCCCCCC)cc3)(c3ccc(OCCCCCCCC)cc3)c3cc(-c5ccc6c(c5)Oc5cc(C)ccc5N6CCCCCC(O)CC(C)O)ccc3-4)cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C121H141NO9.C11H8N.Ir/c1-10-16-22-28-34-43-71-125-98-60-56-95(57-61-98)120(96-58-62-99(63-59-96)126-72-44-35-29-23-17-11-2)107-80-91(52-65-101(107)102-66-54-93(81-108(102)120)94-55-69-113-115(83-94)131-114-78-89(8)51-68-112(114)122(113)70-42-40-41-49-97(124)79-90(9)123)92-53-67-103-100-64-50-88(7)77-106(100)121(109(103)82-92)110-86-118(129-75-47-38-32-26-20-14-5)116(127-73-45-36-30-24-18-12-3)84-104(110)105-85-117(128-74-46-37-31-25-19-13-4)119(87-111(105)121)130-76-48-39-33-27-21-15-6;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5,50-69,77-78,80-87,90,97,123-124H,10-13,15-19,21-25,27-31,33-37,39-46,48-49,70-74,76,79H2,1-4,6-9H3;1-6,8-9H;/q;-1;
InChIKeyJPEPRJIHHLVNOS-UHFFFAOYSA-N
MW2099.87 g/mol
LogP33.50
Rot. Bonds54

About iridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine

iridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine (PubChem CID 59348588) has the molecular formula C132H149IrN2O9- and a molecular weight of 2099.87 g/mol. Its IUPAC name is iridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine
PubChem CID59348588
Molecular FormulaC132H149IrN2O9-
Molecular Weight2099.87 g/mol
Exact Mass2099.09
IUPAC Nameiridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine
SMILESC#CC#CC#CC#COc1cc2c(cc1OCCCCCCCC)-c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1C21c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(c3ccc(OCCCCCCCC)cc3)(c3ccc(OCCCCCCCC)cc3)c3cc(-c5ccc6c(c5)Oc5cc(C)ccc5N6CCCCCC(O)CC(C)O)ccc3-4)cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C121H141NO9.C11H8N.Ir/c1-10-16-22-28-34-43-71-125-98-60-56-95(57-61-98)120(96-58-62-99(63-59-96)126-72-44-35-29-23-17-11-2)107-80-91(52-65-101(107)102-66-54-93(81-108(102)120)94-55-69-113-115(83-94)131-114-78-89(8)51-68-112(114)122(113)70-42-40-41-49-97(124)79-90(9)123)92-53-67-103-100-64-50-88(7)77-106(100)121(109(103)82-92)110-86-118(129-75-47-38-32-26-20-14-5)116(127-73-45-36-30-24-18-12-3)84-104(110)105-85-117(128-74-46-37-31-25-19-13-4)119(87-111(105)121)130-76-48-39-33-27-21-15-6;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5,50-69,77-78,80-87,90,97,123-124H,10-13,15-19,21-25,27-31,33-37,39-46,48-49,70-74,76,79H2,1-4,6-9H3;1-6,8-9H;/q;-1;
InChIKeyJPEPRJIHHLVNOS-UHFFFAOYSA-N
XLogP33.50
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds54
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002099.87
LogP ≤ 533.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze iridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine with MolForge

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Related Compounds

1-[3-[2',3'-Bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 58240104
2-[3-[2',3'-Bis(penta-1,3-diynoxy)-6',7'-bis(penta-2,4-diynoxy)-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]pyridine;iridium
CID 58240141
Iridium;3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]-10-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)oxybutyl]phenoxazine;1-phenylisoquinoline
CID 59348583
9-[3-[10-[4-(4-Heptylphenyl)phenyl]-7-methylphenoxazin-3-yl]-7-[7-(7'-methyl-2,3,6,7-tetraoctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;iridium;2-phenylpyridine
CID 59348593
10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;2-phenylpyridine
CID 59760548
10-[4-(4-Heptylphenyl)phenyl]-3-methyl-7-[7-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-2-yl]phenoxazine
CID 59760549
10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;2-phenylpyridine
CID 59760551
10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-[7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl]phenoxazine;iridium;1-phenylisoquinoline
CID 59760554
10-[4-(4-heptylphenyl)phenyl]-3-methyl-7-(7'-methylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]-2'-yl)phenoxazine;iridium;1-phenylisoquinoline
CID 59760557
2-[2-[2-[[4-[9-[3-(Dimethylamino)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-methyl-7-(5-methyl-2-pyridinyl)fluoren-9-yl]-2-methylphenyl]methoxy]ethoxy]ethoxy]ethanol
CID 68116739
9-(4-Pyridin-2-ylphenyl)-3-spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-ylcarbazole
CID 129309079
Iridium;1-[3-[2',3',6'-tris(penta-1,3-diynoxy)-7'-penta-2,4-diynoxy-9,9'-spirobi[fluorene]-3-yl]benzene-6-id-1-yl]isoquinoline
CID 140595046

Frequently Asked Questions

What is the IUPAC name of iridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine?
The IUPAC name of iridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine (CID 59348588) is iridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine.
What is the SMILES notation for iridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine?
The canonical SMILES for iridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine is C#CC#CC#CC#COc1cc2c(cc1OCCCCCCCC)-c1cc(OCCCCCCCC)c(OCCCCCCCC)cc1C21c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(c3ccc(OCCCCCCCC)cc3)(c3ccc(OCCCCCCCC)cc3)c3cc(-c5ccc6c(c5)Oc5cc(C)ccc5N6CCCCCC(O)CC(C)O)ccc3-4)cc21.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine?
The InChIKey is JPEPRJIHHLVNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H141NO9.C11H8N.Ir/c1-10-16-22-28-34-43-71-125-98-60-56-95(57-61-98)120(96-58-62-99(63-59-96)126-72-44-35-29-23-17-11-2)107-80-91(52-65-101(107)102-66-54-93(81-108(102)120)94-55-69-113-115(83-94)131-114-78-89(8)51-68-112(114)122(113)70-42-40-41-49-97(124)79-90(9)123)92-53-67-103-100-64-50-88(7)77-106(100)121(109(103)82-92)110-86-118(129-75-47-38-32-26-20-14-5)116(127-73-45-36-30-24-18-12-3)84-104(110)105-85-117(128-74-46-37-31-25-19-13-4)119(87-111(105)121)130-76-48-39-33-27-21-15-6;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5,50-69,77-78,80-87,90,97,123-124H,10-13,15-19,21-25,27-31,33-37,39-46,48-49,70-74,76,79H2,1-4,6-9H3;1-6,8-9H;/q;-1;.
What are the key properties of iridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine?
iridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine has a molecular weight of 2099.87 g/mol, XLogP of 33.50, 54 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;9-[3-methyl-7-[7-(7'-methyl-2-octa-1,3,5,7-tetraynoxy-3,6,7-trioctoxy-9,9'-spirobi[fluorene]-2'-yl)-9,9-bis(4-octoxyphenyl)fluoren-2-yl]phenoxazin-10-yl]nonane-2,4-diol;2-phenylpyridine is sourced from PubChem (CID 59348588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).