3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline)

C129H120IrN5O9 — CID 59592120

IUPAC3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline)
SMILESC=CC1CC(/C=C\C2CC(/C=C\C3CC(C=C)C(C(=O)OCCCC4(C)c5cc(-n6c7ccccc7c7ccccc76)ccc5-c5ccc(-n6c7ccccc7c7ccccc76)cc54)C3)CC2C(=O)OCCCCCCCCCC(=O)OCc2c[c-]c(-c3ccccn3)cc2)CC1COc1ccc(/C=C/C(=O)OC)cc1.[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C99H100N3O9.2C15H10N.Ir/c1-5-72-57-69(60-76(72)66-110-79-48-40-67(41-49-79)42-52-95(103)107-4)39-45-75-59-71(62-87(75)98(106)108-55-23-11-9-7-8-10-12-34-96(104)111-65-68-37-43-74(44-38-68)90-29-21-22-54-100-90)36-35-70-58-73(6-2)86(61-70)97(105)109-56-24-53-99(3)88-63-77(101-91-30-17-13-25-82(91)83-26-14-18-31-92(83)101)46-50-80(88)81-51-47-78(64-89(81)99)102-93-32-19-15-27-84(93)85-28-16-20-33-94(85)102;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h5-6,13-22,25-33,35-43,45-52,54,63-64,69-73,75-76,86-87H,1-2,7-12,23-24,34,53,55-62,65-66H2,3-4H3;2*1-6,8-11H;/q3*-1;+3/b36-35-,45-39-,52-42+;;;
InChIKeyCHZXDRPKGPUOKK-QTMDDAKRSA-N
MW2076.62 g/mol
LogP29.84
Rot. Bonds34

About 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline)

3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline) (PubChem CID 59592120) has the molecular formula C129H120IrN5O9 and a molecular weight of 2076.62 g/mol. Its IUPAC name is 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline).

Molecular Properties

Compound Name3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline)
PubChem CID59592120
Molecular FormulaC129H120IrN5O9
Molecular Weight2076.62 g/mol
Exact Mass2075.87
IUPAC Name3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline)
SMILESC=CC1CC(/C=C\C2CC(/C=C\C3CC(C=C)C(C(=O)OCCCC4(C)c5cc(-n6c7ccccc7c7ccccc76)ccc5-c5ccc(-n6c7ccccc7c7ccccc76)cc54)C3)CC2C(=O)OCCCCCCCCCC(=O)OCc2c[c-]c(-c3ccccn3)cc2)CC1COc1ccc(/C=C/C(=O)OC)cc1.[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C99H100N3O9.2C15H10N.Ir/c1-5-72-57-69(60-76(72)66-110-79-48-40-67(41-49-79)42-52-95(103)107-4)39-45-75-59-71(62-87(75)98(106)108-55-23-11-9-7-8-10-12-34-96(104)111-65-68-37-43-74(44-38-68)90-29-21-22-54-100-90)36-35-70-58-73(6-2)86(61-70)97(105)109-56-24-53-99(3)88-63-77(101-91-30-17-13-25-82(91)83-26-14-18-31-92(83)101)46-50-80(88)81-51-47-78(64-89(81)99)102-93-32-19-15-27-84(93)85-28-16-20-33-94(85)102;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h5-6,13-22,25-33,35-43,45-52,54,63-64,69-73,75-76,86-87H,1-2,7-12,23-24,34,53,55-62,65-66H2,3-4H3;2*1-6,8-11H;/q3*-1;+3/b36-35-,45-39-,52-42+;;;
InChIKeyCHZXDRPKGPUOKK-QTMDDAKRSA-N
XLogP29.84
TPSA162.96 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002076.62
LogP ≤ 529.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline)?
The IUPAC name of 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline) (CID 59592120) is 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline).
What is the SMILES notation for 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline)?
The canonical SMILES for 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline) is C=CC1CC(/C=C\C2CC(/C=C\C3CC(C=C)C(C(=O)OCCCC4(C)c5cc(-n6c7ccccc7c7ccccc76)ccc5-c5ccc(-n6c7ccccc7c7ccccc76)cc54)C3)CC2C(=O)OCCCCCCCCCC(=O)OCc2c[c-]c(-c3ccccn3)cc2)CC1COc1ccc(/C=C/C(=O)OC)cc1.[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline)?
The InChIKey is CHZXDRPKGPUOKK-QTMDDAKRSA-N. The full InChI is InChI=1S/C99H100N3O9.2C15H10N.Ir/c1-5-72-57-69(60-76(72)66-110-79-48-40-67(41-49-79)42-52-95(103)107-4)39-45-75-59-71(62-87(75)98(106)108-55-23-11-9-7-8-10-12-34-96(104)111-65-68-37-43-74(44-38-68)90-29-21-22-54-100-90)36-35-70-58-73(6-2)86(61-70)97(105)109-56-24-53-99(3)88-63-77(101-91-30-17-13-25-82(91)83-26-14-18-31-92(83)101)46-50-80(88)81-51-47-78(64-89(81)99)102-93-32-19-15-27-84(93)85-28-16-20-33-94(85)102;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h5-6,13-22,25-33,35-43,45-52,54,63-64,69-73,75-76,86-87H,1-2,7-12,23-24,34,53,55-62,65-66H2,3-4H3;2*1-6,8-11H;/q3*-1;+3/b36-35-,45-39-,52-42+;;;.
What are the key properties of 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline)?
3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline) has a molecular weight of 2076.62 g/mol, XLogP of 29.84, 34 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,7-di(carbazol-9-yl)-9-methylfluoren-9-yl]propyl 2-ethenyl-4-[(Z)-2-[3-[(Z)-2-[3-ethenyl-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]methyl]cyclopentyl]ethenyl]-4-[10-oxo-10-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxy]decoxy]carbonylcyclopentyl]ethenyl]cyclopentane-1-carboxylate;iridium(3+);bis(2-phenylquinoline) is sourced from PubChem (CID 59592120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).