3-[2-carbazol-9-yl-7-(9H-fluoren-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)

C130H121IrN4O9 — CID 58104883

IUPAC3-[2-carbazol-9-yl-7-(9H-fluoren-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(C6c7ccccc7-c7ccccc76)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/C100H101N2O9.2C15H10N.Ir/c1-5-72-57-69(60-77(72)66-110-79-48-40-67(41-49-79)42-52-95(103)107-4)39-45-75-59-71(62-89(75)99(106)108-55-23-11-9-7-8-10-12-34-96(104)111-65-68-37-43-74(44-38-68)92-31-21-22-54-101-92)36-35-70-58-73(6-2)88(61-70)98(105)109-56-24-53-100(3)90-63-76(97-86-29-15-13-25-80(86)81-26-14-16-30-87(81)97)46-50-82(90)83-51-47-78(64-91(83)100)102-93-32-19-17-27-84(93)85-28-18-20-33-94(85)102;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h5-6,13-22,25-33,35-43,45-52,54,63-64,69-73,75,77,88-89,97H,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+;;;
InChIKeySVUHHQZRNSMGAH-QTMDDAKRSA-N
MW2075.63 g/mol
LogP29.90
Rot. Bonds34

About 3-[2-carbazol-9-yl-7-(9H-fluoren-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-carbazol-9-yl-7-(9H-fluoren-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 58104883) has the molecular formula C130H121IrN4O9 and a molecular weight of 2075.63 g/mol. Its IUPAC name is 3-[2-carbazol-9-yl-7-(9H-fluoren-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-carbazol-9-yl-7-(9H-fluoren-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 CID58104883
Molecular FormulaC130H121IrN4O9
Molecular Weight2075.63 g/mol
Exact Mass2074.88
IUPAC Name3-[2-carbazol-9-yl-7-(9H-fluoren-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(C6c7ccccc7-c7ccccc76)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/C100H101N2O9.2C15H10N.Ir/c1-5-72-57-69(60-77(72)66-110-79-48-40-67(41-49-79)42-52-95(103)107-4)39-45-75-59-71(62-89(75)99(106)108-55-23-11-9-7-8-10-12-34-96(104)111-65-68-37-43-74(44-38-68)92-31-21-22-54-101-92)36-35-70-58-73(6-2)88(61-70)98(105)109-56-24-53-100(3)90-63-76(97-86-29-15-13-25-80(86)81-26-14-16-30-87(81)97)46-50-82(90)83-51-47-78(64-91(83)100)102-93-32-19-17-27-84(93)85-28-18-20-33-94(85)102;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h5-6,13-22,25-33,35-43,45-52,54,63-64,69-73,75,77,88-89,97H,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+;;;
InChIKeySVUHHQZRNSMGAH-QTMDDAKRSA-N
XLogP29.90
TPSA158.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002075.63
LogP ≤ 529.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-carbazol-9-yl-7-(9H-fluoren-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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Launch Full Analysis

Related Compounds

[(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline)
CID 59027633
(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59027637
5-[3-[5-[8-[9-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-9H-fluoren-3-yl]dibenzofuran-2-yl]-2-ethyl-4-methylpentyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
CID 59359470
8-[4-[9,9-Bis(4-hexoxyphenyl)-7-[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]fluoren-2-yl]-3-methylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59546669
8-[4-[7-[2,6-Dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59546676
Dimethyl 3,6-dihexoxy-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]-9,9'-spirobi[fluorene]-2,7-dicarboxylate
CID 59546678
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
CID 60042972
CID 60042972
3-Dibenzofuran-2-yl-9-(9,9-dimethyl-7-pyridin-2-ylfluoren-2-yl)carbazole
CID 68270248
10-Dibenzofuran-2-yl-7-(9,9-dimethyl-7-pyridin-2-ylfluoren-2-yl)benzo[c]carbazole
CID 68270285
10-Dibenzofuran-2-yl-7-(9,9-dimethyl-7-pyridin-2-ylfluoren-2-yl)-7a,11a-dihydrobenzo[c]carbazole
CID 68308012
4-O-[4-[9-(4-butan-2-ylphenyl)-2,7-di(carbazol-9-yl)fluoren-9-yl]phenyl] 1-O-ethyl benzene-1,4-dicarboxylate
CID 68343276

Frequently Asked Questions

What is the IUPAC name of 3-[2-carbazol-9-yl-7-(9H-fluoren-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-carbazol-9-yl-7-(9H-fluoren-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 58104883) is 3-[2-carbazol-9-yl-7-(9H-fluoren-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-carbazol-9-yl-7-(9H-fluoren-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-carbazol-9-yl-7-(9H-fluoren-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(C6c7ccccc7-c7ccccc76)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-carbazol-9-yl-7-(9H-fluoren-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 SVUHHQZRNSMGAH-QTMDDAKRSA-N. The full InChI is InChI=1S/C100H101N2O9.2C15H10N.Ir/c1-5-72-57-69(60-77(72)66-110-79-48-40-67(41-49-79)42-52-95(103)107-4)39-45-75-59-71(62-89(75)99(106)108-55-23-11-9-7-8-10-12-34-96(104)111-65-68-37-43-74(44-38-68)92-31-21-22-54-101-92)36-35-70-58-73(6-2)88(61-70)98(105)109-56-24-53-100(3)90-63-76(97-86-29-15-13-25-80(86)81-26-14-16-30-87(81)97)46-50-82(90)83-51-47-78(64-91(83)100)102-93-32-19-17-27-84(93)85-28-18-20-33-94(85)102;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h5-6,13-22,25-33,35-43,45-52,54,63-64,69-73,75,77,88-89,97H,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-carbazol-9-yl-7-(9H-fluoren-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-carbazol-9-yl-7-(9H-fluoren-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 2075.63 g/mol, XLogP of 29.90, 34 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carbazol-9-yl-7-(9H-fluoren-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 58104883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).