[3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline

C100H84IrN2O3-2 — CID 59027657

IUPAC[3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline
SMILESC=C(/C=C\C1=CC(C)(C)c2ccccc21)C(=C)/C=C1\C(=C)c2ccc(-c3cc(OC(=O)/C=C(/C)O)cc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc7c(c6)C(C)(C)C6CC=CC=C76)ccc4-5)c3)cc2C1(C)C.[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C70H64O3.2C15H10N.Ir/c1-41(21-22-49-40-67(5,6)59-19-15-13-17-54(49)59)42(2)31-61-44(4)53-27-23-47(38-62(53)69(61,9)10)50-33-51(35-52(34-50)73-66(72)32-43(3)71)48-26-30-58-57-29-25-46(37-64(57)70(11,12)65(58)39-48)45-24-28-56-55-18-14-16-20-60(55)68(7,8)63(56)36-45;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h13-19,21-40,60,71H,1-2,4,20H2,3,5-12H3;1-8,10-11H;1-7,9-11H;/q;2*-1;/b22-21-,43-32-,61-31+;;;
InChIKeyQYSLBYBWTISXGT-BCPNDVRTSA-N
MW1554.00 g/mol
LogP25.29
Rot. Bonds11

About [3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline

[3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline (PubChem CID 59027657) has the molecular formula C100H84IrN2O3-2 and a molecular weight of 1554.00 g/mol. Its IUPAC name is [3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline.

Molecular Properties

Compound Name[3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline
PubChem CID59027657
Molecular FormulaC100H84IrN2O3-2
Molecular Weight1554.00 g/mol
Exact Mass1553.61
IUPAC Name[3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline
SMILESC=C(/C=C\C1=CC(C)(C)c2ccccc21)C(=C)/C=C1\C(=C)c2ccc(-c3cc(OC(=O)/C=C(/C)O)cc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc7c(c6)C(C)(C)C6CC=CC=C76)ccc4-5)c3)cc2C1(C)C.[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C70H64O3.2C15H10N.Ir/c1-41(21-22-49-40-67(5,6)59-19-15-13-17-54(49)59)42(2)31-61-44(4)53-27-23-47(38-62(53)69(61,9)10)50-33-51(35-52(34-50)73-66(72)32-43(3)71)48-26-30-58-57-29-25-46(37-64(57)70(11,12)65(58)39-48)45-24-28-56-55-18-14-16-20-60(55)68(7,8)63(56)36-45;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h13-19,21-40,60,71H,1-2,4,20H2,3,5-12H3;1-8,10-11H;1-7,9-11H;/q;2*-1;/b22-21-,43-32-,61-31+;;;
InChIKeyQYSLBYBWTISXGT-BCPNDVRTSA-N
XLogP25.29
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001554.00
LogP ≤ 525.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline with MolForge

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Related Compounds

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
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
CID 170658696
CID 170658696
CID 170658813
CID 170658813
CID 170659093
CID 170659093
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
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;14,14,22,22-tetramethyl-6-(3-phenoxybenzene-6-id-1-yl)-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 171734673
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
[4-[4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinolin-8-yl]naphthalen-1-yl] 2,2,2-trifluoroacetate;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium
CID 172181979
[4-[4-(3,5-Dimethylbenzene-6-id-1-yl)benzo[f]isoquinolin-8-yl]naphthalen-1-yl] 2,2,2-trifluoroacetate;iridium
CID 172181992

Frequently Asked Questions

What is the IUPAC name of [3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline?
The IUPAC name of [3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline (CID 59027657) is [3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline.
What is the SMILES notation for [3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline?
The canonical SMILES for [3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline is C=C(/C=C\C1=CC(C)(C)c2ccccc21)C(=C)/C=C1\C(=C)c2ccc(-c3cc(OC(=O)/C=C(/C)O)cc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc7c(c6)C(C)(C)C6CC=CC=C76)ccc4-5)c3)cc2C1(C)C.[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of [3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline?
The InChIKey is QYSLBYBWTISXGT-BCPNDVRTSA-N. The full InChI is InChI=1S/C70H64O3.2C15H10N.Ir/c1-41(21-22-49-40-67(5,6)59-19-15-13-17-54(49)59)42(2)31-61-44(4)53-27-23-47(38-62(53)69(61,9)10)50-33-51(35-52(34-50)73-66(72)32-43(3)71)48-26-30-58-57-29-25-46(37-64(57)70(11,12)65(58)39-48)45-24-28-56-55-18-14-16-20-60(55)68(7,8)63(56)36-45;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h13-19,21-40,60,71H,1-2,4,20H2,3,5-12H3;1-8,10-11H;1-7,9-11H;/q;2*-1;/b22-21-,43-32-,61-31+;;;.
What are the key properties of [3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline?
[3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline has a molecular weight of 1554.00 g/mol, XLogP of 25.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline is sourced from PubChem (CID 59027657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).