1-[3-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]butyl]benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(1-phenylisoquinoline)

C71H56IrN3 — CID 58371163

IUPAC1-[3-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]butyl]benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(1-phenylisoquinoline)
SMILESCc1ccc(C2(CCCCc3cc[c-]c(-c4nccc5ccccc45)c3)c3cc(C)ccc3-c3ccc(C)cc32)cc1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C41H36N.2C15H10N.Ir/c1-28-14-18-34(19-15-28)41(38-25-29(2)16-20-36(38)37-21-17-30(3)26-39(37)41)23-7-6-9-31-10-8-12-33(27-31)40-35-13-5-4-11-32(35)22-24-42-40;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h4-5,8,10-11,13-22,24-27H,6-7,9,23H2,1-3H3;2*1-7,9-11H;/q3*-1;+3
InChIKeyIYIMETAMWZTKFT-UHFFFAOYSA-N
MW1143.47 g/mol
LogP17.76
Rot. Bonds9

About 1-[3-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]butyl]benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(1-phenylisoquinoline)

1-[3-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]butyl]benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(1-phenylisoquinoline) (PubChem CID 58371163) has the molecular formula C71H56IrN3 and a molecular weight of 1143.47 g/mol. Its IUPAC name is 1-[3-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]butyl]benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(1-phenylisoquinoline).

Molecular Properties

Compound Name1-[3-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]butyl]benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(1-phenylisoquinoline)
PubChem CID58371163
Molecular FormulaC71H56IrN3
Molecular Weight1143.47 g/mol
Exact Mass1143.41
IUPAC Name1-[3-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]butyl]benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(1-phenylisoquinoline)
SMILESCc1ccc(C2(CCCCc3cc[c-]c(-c4nccc5ccccc45)c3)c3cc(C)ccc3-c3ccc(C)cc32)cc1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C41H36N.2C15H10N.Ir/c1-28-14-18-34(19-15-28)41(38-25-29(2)16-20-36(38)37-21-17-30(3)26-39(37)41)23-7-6-9-31-10-8-12-33(27-31)40-35-13-5-4-11-32(35)22-24-42-40;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h4-5,8,10-11,13-22,24-27H,6-7,9,23H2,1-3H3;2*1-7,9-11H;/q3*-1;+3
InChIKeyIYIMETAMWZTKFT-UHFFFAOYSA-N
XLogP17.76
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.47
LogP ≤ 517.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

8-Isoquinolin-4-yl-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
CID 51360676
Tris(2-(4-n-hexylphenyl)quinoline))iridium(III)
CID 101136485
1-(9,9-Dimethyl-9H-fluoren-2-yl)isoquinoline
CID 17859883
8-Methyl-10-(4-pyridylmethylene)indeno[3,2-b]quinoline
CID 1260563
3-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)isoquinoline
CID 155908903
CID 168352482
CID 168352482
3-(9,9-Dihexyl-7-pyridin-2-ylfluoren-2-yl)-9-hexylcarbazole
CID 86070330
2,2',7,7'-Tetra(pyridin-4-yl)-9,9'-spirobi[fluorene]
CID 58085428
3-(4-(3,5-Di-t-butylphenyl)-6-(naphthalen-2-yl)pyridin-2-yl)isoquinoline
CID 59863406
9,9-bis(2-ethylhexyl)-N,N-diphenyl-7-[2-(6-pyridin-2-yl-2-pyridinyl)-4-pyridinyl]fluoren-2-amine
CID 67290137
4-(9,9-Dihexylfluoren-2-yl)-2-phenyl-6-pyridin-2-ylpyridine
CID 67471921
5,10,15-Tris(1-methylpyridin-1-ium-4-yl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin
CID 91204185

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]butyl]benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(1-phenylisoquinoline)?
The IUPAC name of 1-[3-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]butyl]benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(1-phenylisoquinoline) (CID 58371163) is 1-[3-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]butyl]benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(1-phenylisoquinoline).
What is the SMILES notation for 1-[3-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]butyl]benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(1-phenylisoquinoline)?
The canonical SMILES for 1-[3-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]butyl]benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(1-phenylisoquinoline) is Cc1ccc(C2(CCCCc3cc[c-]c(-c4nccc5ccccc45)c3)c3cc(C)ccc3-c3ccc(C)cc32)cc1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 1-[3-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]butyl]benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(1-phenylisoquinoline)?
The InChIKey is IYIMETAMWZTKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N.2C15H10N.Ir/c1-28-14-18-34(19-15-28)41(38-25-29(2)16-20-36(38)37-21-17-30(3)26-39(37)41)23-7-6-9-31-10-8-12-33(27-31)40-35-13-5-4-11-32(35)22-24-42-40;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h4-5,8,10-11,13-22,24-27H,6-7,9,23H2,1-3H3;2*1-7,9-11H;/q3*-1;+3.
What are the key properties of 1-[3-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]butyl]benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(1-phenylisoquinoline)?
1-[3-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]butyl]benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(1-phenylisoquinoline) has a molecular weight of 1143.47 g/mol, XLogP of 17.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]butyl]benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(1-phenylisoquinoline) is sourced from PubChem (CID 58371163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).