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

C142H147IrN3O8-2 — CID 59348583

IUPACiridium;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
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)ccc5N6CCCCOc5cc[c-]c(-c6ccccn6)c5)ccc3-4)cc21.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C127H137N2O8.C15H10N.Ir/c1-9-15-21-27-33-42-75-130-102-63-59-100(60-64-102)126(101-61-65-103(66-62-101)131-76-43-34-28-22-16-10-2)112-85-95(55-68-106(112)107-69-57-97(86-113(107)126)98-58-72-119-121(88-98)137-120-83-94(8)54-71-118(120)129(119)74-41-48-77-132-104-51-49-50-99(84-104)117-52-39-40-73-128-117)96-56-70-108-105-67-53-93(7)82-111(105)127(114(108)87-96)115-91-124(135-80-46-37-31-25-19-13-5)122(133-78-44-35-29-23-17-11-3)89-109(115)110-90-123(134-79-45-36-30-24-18-12-4)125(92-116(110)127)136-81-47-38-32-26-20-14-6;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h5,39-40,49,51-73,82-92H,9-12,14-18,20-24,26-30,32-36,38,41-45,47-48,74-79,81H2,1-4,6-8H3;1-7,9-11H;/q2*-1;
InChIKeyOOIGHROCMFEMJM-UHFFFAOYSA-N
MW2215.97 g/mol
LogP36.68
Rot. Bonds53

About 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

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 (PubChem CID 59348583) has the molecular formula C142H147IrN3O8-2 and a molecular weight of 2215.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameiridium;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
PubChem CID59348583
Molecular FormulaC142H147IrN3O8-2
Molecular Weight2215.97 g/mol
Exact Mass2215.08
IUPAC Nameiridium;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
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)ccc5N6CCCCOc5cc[c-]c(-c6ccccn6)c5)ccc3-4)cc21.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C127H137N2O8.C15H10N.Ir/c1-9-15-21-27-33-42-75-130-102-63-59-100(60-64-102)126(101-61-65-103(66-62-101)131-76-43-34-28-22-16-10-2)112-85-95(55-68-106(112)107-69-57-97(86-113(107)126)98-58-72-119-121(88-98)137-120-83-94(8)54-71-118(120)129(119)74-41-48-77-132-104-51-49-50-99(84-104)117-52-39-40-73-128-117)96-56-70-108-105-67-53-93(7)82-111(105)127(114(108)87-96)115-91-124(135-80-46-37-31-25-19-13-5)122(133-78-44-35-29-23-17-11-3)89-109(115)110-90-123(134-79-45-36-30-24-18-12-4)125(92-116(110)127)136-81-47-38-32-26-20-14-6;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h5,39-40,49,51-73,82-92H,9-12,14-18,20-24,26-30,32-36,38,41-45,47-48,74-79,81H2,1-4,6-8H3;1-7,9-11H;/q2*-1;
InChIKeyOOIGHROCMFEMJM-UHFFFAOYSA-N
XLogP36.68
TPSA102.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds53
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002215.97
LogP ≤ 536.68
H-Bond Donors ≤ 50
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;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 with MolForge

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Related Compounds

CID 158218828
CID 158218828
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;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
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
CID 59522629
CID 59522629
4-[2-[[2',7'-Bis[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-6-(2-morpholin-4-ylethoxy)-9,9'-spirobi[fluorene]-3-yl]oxy]ethyl]morpholine
CID 59546664
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)ccc5N6CCCCOc5cc[c-]c(-c6ccccn6)c5)ccc3-4)cc21.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is OOIGHROCMFEMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C127H137N2O8.C15H10N.Ir/c1-9-15-21-27-33-42-75-130-102-63-59-100(60-64-102)126(101-61-65-103(66-62-101)131-76-43-34-28-22-16-10-2)112-85-95(55-68-106(112)107-69-57-97(86-113(107)126)98-58-72-119-121(88-98)137-120-83-94(8)54-71-118(120)129(119)74-41-48-77-132-104-51-49-50-99(84-104)117-52-39-40-73-128-117)96-56-70-108-105-67-53-93(7)82-111(105)127(114(108)87-96)115-91-124(135-80-46-37-31-25-19-13-5)122(133-78-44-35-29-23-17-11-3)89-109(115)110-90-123(134-79-45-36-30-24-18-12-4)125(92-116(110)127)136-81-47-38-32-26-20-14-6;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h5,39-40,49,51-73,82-92H,9-12,14-18,20-24,26-30,32-36,38,41-45,47-48,74-79,81H2,1-4,6-8H3;1-7,9-11H;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 2215.97 g/mol, XLogP of 36.68, 53 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59348583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).