iridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline

C82H74IrN2O2-2 — CID 59760563

IUPACiridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline
SMILESCCCCCCCCOc1ccc2c(c1)-c1cc(OCCCCCCCC)ccc1C21c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C3(c5ccc[c-]c5-c5ncccc53)c3cc(C)ccc3-4)cc21.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C67H64NO2.C15H10N.Ir/c1-5-7-9-11-13-17-36-69-48-27-33-58-55(42-48)56-43-49(70-37-18-14-12-10-8-6-2)28-34-59(56)66(58)61-38-44(3)23-29-50(61)52-31-25-46(40-63(52)66)47-26-32-53-51-30-24-45(4)39-62(51)67(64(53)41-47)57-21-16-15-20-54(57)65-60(67)22-19-35-68-65;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h15-16,19,21-35,38-43H,5-14,17-18,36-37H2,1-4H3;1-7,9-11H;/q2*-1;
InChIKeyQYCZOKWBKITVQR-UHFFFAOYSA-N
MW1311.72 g/mol
LogP21.03
Rot. Bonds18

About iridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline

iridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline (PubChem CID 59760563) has the molecular formula C82H74IrN2O2-2 and a molecular weight of 1311.72 g/mol. Its IUPAC name is iridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline.

Molecular Properties

Compound Nameiridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline
PubChem CID59760563
Molecular FormulaC82H74IrN2O2-2
Molecular Weight1311.72 g/mol
Exact Mass1311.54
IUPAC Nameiridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline
SMILESCCCCCCCCOc1ccc2c(c1)-c1cc(OCCCCCCCC)ccc1C21c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C3(c5ccc[c-]c5-c5ncccc53)c3cc(C)ccc3-4)cc21.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C67H64NO2.C15H10N.Ir/c1-5-7-9-11-13-17-36-69-48-27-33-58-55(42-48)56-43-49(70-37-18-14-12-10-8-6-2)28-34-59(56)66(58)61-38-44(3)23-29-50(61)52-31-25-46(40-63(52)66)47-26-32-53-51-30-24-45(4)39-62(51)67(64(53)41-47)57-21-16-15-20-54(57)65-60(67)22-19-35-68-65;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h15-16,19,21-35,38-43H,5-14,17-18,36-37H2,1-4H3;1-7,9-11H;/q2*-1;
InChIKeyQYCZOKWBKITVQR-UHFFFAOYSA-N
XLogP21.03
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001311.72
LogP ≤ 521.03
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;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline with MolForge

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Related Compounds

1-[(4-Fluorophenyl)methyl]-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole
CID 57026364
1-[4-[3-[16,19,19,22,22,25,25,28-Octamethyl-16,28-bis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]-5-[16,19,22,25,28-pentamethyl-16,19,22,25,28-pentakis(trifluoromethyl)-13-undecacyclo[21.18.0.02,21.05,20.06,18.09,17.010,15.024,39.026,38.027,35.029,34]hentetraconta-1(23),2(21),3,5(20),6(18),7,9(17),10(15),11,13,24(39),26(38),27(35),29,31,33,36,40-octadecaenyl]phenoxy]phenyl]isoquinoline
CID 59512910
1-[4-[3,5-Bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium
CID 59512965
CID 89018954
CID 89018954
2',7'-bis(2-methylbutoxy)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2',7'-bis(trifluoromethyl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2',7'-difluorospiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];tetrakis(iridium);2'-(2-methylbutyl)-7'-pentan-2-ylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]
CID 158071499
CID 158789276
CID 158789276
2-[3-[3-(2,7-Ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-6-fluoroquinoline
CID 160089082
1-[3-[3,5-Bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-5-fluorobenzene-6-id-1-yl]-5-[3,5-bis(4-tert-butylphenyl)phenyl]isoquinoline;5-[3,5-bis(4-tert-butylphenyl)phenyl]-1-[3-[9,9-dibutyl-7-(9,9-dibutylfluoren-2-yl)fluoren-2-yl]-2-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-[3,5-bis(4-ethylphenyl)phenyl]-5-fluorobenzene-6-id-1-yl]-5-(4-methoxyphenyl)isoquinoline;tris(iridium)
CID 160696562
10-[4-[1-Fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine
CID 167165155
11,11-Dimethyl-1-(4-methylnaphthalen-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline
CID 171734609
11,11-dimethyl-1-(4-methyl-3H-naphthalen-3-id-2-yl)-9-(trifluoromethoxy)fluoreno[2,1-f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 171734670
14,14,22,22-Tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
CID 171734674

Frequently Asked Questions

What is the IUPAC name of iridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline?
The IUPAC name of iridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline (CID 59760563) is iridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline.
What is the SMILES notation for iridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline?
The canonical SMILES for iridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline is CCCCCCCCOc1ccc2c(c1)-c1cc(OCCCCCCCC)ccc1C21c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C3(c5ccc[c-]c5-c5ncccc53)c3cc(C)ccc3-4)cc21.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of iridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline?
The InChIKey is QYCZOKWBKITVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H64NO2.C15H10N.Ir/c1-5-7-9-11-13-17-36-69-48-27-33-58-55(42-48)56-43-49(70-37-18-14-12-10-8-6-2)28-34-59(56)66(58)61-38-44(3)23-29-50(61)52-31-25-46(40-63(52)66)47-26-32-53-51-30-24-45(4)39-62(51)67(64(53)41-47)57-21-16-15-20-54(57)65-60(67)22-19-35-68-65;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h15-16,19,21-35,38-43H,5-14,17-18,36-37H2,1-4H3;1-7,9-11H;/q2*-1;.
What are the key properties of iridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline?
iridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline has a molecular weight of 1311.72 g/mol, XLogP of 21.03, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline is sourced from PubChem (CID 59760563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).