2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium)

C140H109F6Ir5N6-5 — CID 159998285

IUPAC2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium)
SMILESCCCCc1ccc(-c2cc(-c3nccc4ccccc34)[c-]cc2F)cc1.CCCCc1ccc(-c2cc[c-]c(-c3ccc4ccccc4n3)c2)cc1.CCCCc1cccc(-c2cc(-c3nccc4ccccc34)[c-]cc2C(F)(F)F)c1.CCCCc1cccc(-c2cc(-c3nccc4ccccc34)[c-]cc2F)c1.Fc1c[c-]c(-c2nccc3ccccc23)cc1-c1cccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C39H24FN2.C26H21F3N.2C25H21FN.C25H22N.5Ir/c40-36-20-19-30(39-32-14-2-1-9-26(32)21-22-41-39)25-35(36)29-12-7-10-27(23-29)28-11-8-13-31(24-28)42-37-17-5-3-15-33(37)34-16-4-6-18-38(34)42;1-2-3-7-18-8-6-10-20(16-18)23-17-21(12-13-24(23)26(27,28)29)25-22-11-5-4-9-19(22)14-15-30-25;1-2-3-7-18-8-6-10-20(16-18)23-17-21(12-13-24(23)26)25-22-11-5-4-9-19(22)14-15-27-25;1-2-3-6-18-9-11-20(12-10-18)23-17-21(13-14-24(23)26)25-22-8-5-4-7-19(22)15-16-27-25;1-2-3-7-19-12-14-20(15-13-19)22-9-6-10-23(18-22)25-17-16-21-8-4-5-11-24(21)26-25;;;;;/h1-18,20-25H;4-6,8-11,13-17H,2-3,7H2,1H3;4-6,8-11,13-17H,2-3,7H2,1H3;4-5,7-12,14-17H,2-3,6H2,1H3;4-6,8-9,11-18H,2-3,7H2,1H3;;;;;/q5*-1;;;;;
InChIKeySNODEVWRSIHMMY-UHFFFAOYSA-N
MW2950.53 g/mol
LogP38.40
Rot. Bonds24

About 2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium)

2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium) (PubChem CID 159998285) has the molecular formula C140H109F6Ir5N6-5 and a molecular weight of 2950.53 g/mol. Its IUPAC name is 2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium).

Molecular Properties

Compound Name2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium)
PubChem CID159998285
Molecular FormulaC140H109F6Ir5N6-5
Molecular Weight2950.53 g/mol
Exact Mass2952.68
IUPAC Name2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium)
SMILESCCCCc1ccc(-c2cc(-c3nccc4ccccc34)[c-]cc2F)cc1.CCCCc1ccc(-c2cc[c-]c(-c3ccc4ccccc4n3)c2)cc1.CCCCc1cccc(-c2cc(-c3nccc4ccccc34)[c-]cc2C(F)(F)F)c1.CCCCc1cccc(-c2cc(-c3nccc4ccccc34)[c-]cc2F)c1.Fc1c[c-]c(-c2nccc3ccccc23)cc1-c1cccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C39H24FN2.C26H21F3N.2C25H21FN.C25H22N.5Ir/c40-36-20-19-30(39-32-14-2-1-9-26(32)21-22-41-39)25-35(36)29-12-7-10-27(23-29)28-11-8-13-31(24-28)42-37-17-5-3-15-33(37)34-16-4-6-18-38(34)42;1-2-3-7-18-8-6-10-20(16-18)23-17-21(12-13-24(23)26(27,28)29)25-22-11-5-4-9-19(22)14-15-30-25;1-2-3-7-18-8-6-10-20(16-18)23-17-21(12-13-24(23)26)25-22-11-5-4-9-19(22)14-15-27-25;1-2-3-6-18-9-11-20(12-10-18)23-17-21(13-14-24(23)26)25-22-8-5-4-7-19(22)15-16-27-25;1-2-3-7-19-12-14-20(15-13-19)22-9-6-10-23(18-22)25-17-16-21-8-4-5-11-24(21)26-25;;;;;/h1-18,20-25H;4-6,8-11,13-17H,2-3,7H2,1H3;4-6,8-11,13-17H,2-3,7H2,1H3;4-5,7-12,14-17H,2-3,6H2,1H3;4-6,8-9,11-18H,2-3,7H2,1H3;;;;;/q5*-1;;;;;
InChIKeySNODEVWRSIHMMY-UHFFFAOYSA-N
XLogP38.40
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms157
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002950.53
LogP ≤ 538.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium) with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium)?
The IUPAC name of 2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium) (CID 159998285) is 2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium).
What is the SMILES notation for 2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium)?
The canonical SMILES for 2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium) is CCCCc1ccc(-c2cc(-c3nccc4ccccc34)[c-]cc2F)cc1.CCCCc1ccc(-c2cc[c-]c(-c3ccc4ccccc4n3)c2)cc1.CCCCc1cccc(-c2cc(-c3nccc4ccccc34)[c-]cc2C(F)(F)F)c1.CCCCc1cccc(-c2cc(-c3nccc4ccccc34)[c-]cc2F)c1.Fc1c[c-]c(-c2nccc3ccccc23)cc1-c1cccc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium)?
The InChIKey is SNODEVWRSIHMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24FN2.C26H21F3N.2C25H21FN.C25H22N.5Ir/c40-36-20-19-30(39-32-14-2-1-9-26(32)21-22-41-39)25-35(36)29-12-7-10-27(23-29)28-11-8-13-31(24-28)42-37-17-5-3-15-33(37)34-16-4-6-18-38(34)42;1-2-3-7-18-8-6-10-20(16-18)23-17-21(12-13-24(23)26(27,28)29)25-22-11-5-4-9-19(22)14-15-30-25;1-2-3-7-18-8-6-10-20(16-18)23-17-21(12-13-24(23)26)25-22-11-5-4-9-19(22)14-15-27-25;1-2-3-6-18-9-11-20(12-10-18)23-17-21(13-14-24(23)26)25-22-8-5-4-7-19(22)15-16-27-25;1-2-3-7-19-12-14-20(15-13-19)22-9-6-10-23(18-22)25-17-16-21-8-4-5-11-24(21)26-25;;;;;/h1-18,20-25H;4-6,8-11,13-17H,2-3,7H2,1H3;4-6,8-11,13-17H,2-3,7H2,1H3;4-5,7-12,14-17H,2-3,6H2,1H3;4-6,8-9,11-18H,2-3,7H2,1H3;;;;;/q5*-1;;;;;.
What are the key properties of 2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium)?
2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium) has a molecular weight of 2950.53 g/mol, XLogP of 38.40, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-butylphenyl)benzene-6-id-1-yl]quinoline;1-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]isoquinoline;1-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;9-[3-[3-(2-fluoro-5-isoquinolin-1-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole;pentakis(iridium) is sourced from PubChem (CID 159998285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).