4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide

C48H48F2IrN4-4 — CID 162468961

IUPAC4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
SMILESCC(C)(C)c1cc(CCCCc2cc(C(C)(C)C)cc(-c3[c-]cc(F)cc3)n2)nc(-c2[c-]cc(F)cc2)c1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir]
InChIInChI=1S/C34H36F2N2.C14H12N2.Ir/c1-33(2,3)25-19-29(37-31(21-25)23-11-15-27(35)16-12-23)9-7-8-10-30-20-26(34(4,5)6)22-32(38-30)24-13-17-28(36)18-14-24;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h11,13,15-22H,7-10H2,1-6H3;2-7,9-11H,1H3;/q2*-2;
InChIKeyIJXQVIWMNNJALO-UHFFFAOYSA-N
MW911.15 g/mol
LogP12.04
Rot. Bonds8

About 4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide

4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide (PubChem CID 162468961) has the molecular formula C48H48F2IrN4-4 and a molecular weight of 911.15 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide.

Molecular Properties

Compound Name4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
PubChem CID162468961
Molecular FormulaC48H48F2IrN4-4
Molecular Weight911.15 g/mol
Exact Mass911.35
IUPAC Name4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
SMILESCC(C)(C)c1cc(CCCCc2cc(C(C)(C)C)cc(-c3[c-]cc(F)cc3)n2)nc(-c2[c-]cc(F)cc2)c1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir]
InChIInChI=1S/C34H36F2N2.C14H12N2.Ir/c1-33(2,3)25-19-29(37-31(21-25)23-11-15-27(35)16-12-23)9-7-8-10-30-20-26(34(4,5)6)22-32(38-30)24-13-17-28(36)18-14-24;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h11,13,15-22H,7-10H2,1-6H3;2-7,9-11H,1H3;/q2*-2;
InChIKeyIJXQVIWMNNJALO-UHFFFAOYSA-N
XLogP12.04
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.15
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide with MolForge

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Related Compounds

bis(4-tert-butyl-2-[4-[4-tert-butyl-6-(2,4-difluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[6-(2,4-difluorobenzene-6-id-1-yl)-4-methyl-2-pyridinyl]butyl]-4-methylpyridine;tetrakis(iridium);tris(1-methyl-3-phenyl-2H-benzimidazol-2-ide);1,4,5-trimethyl-3-phenyl-2H-imidazol-2-ide
CID 162035749
lawrencium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 170209546
bis(1,4-dimethyl-2H-imidazol-2-ide);bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);platinum
CID 172514289
bis(1,2-dihydroimidazol-2-ide);bis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);platinum
CID 172514234
iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide
CID 155625565
3-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-9-phenyl-2H-carbazol-2-ide;platinum(4+)
CID 155620232
4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 140736391
1-[4-[2-[3,5-bis[2-[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-(2,6-dimethylphenyl)-2H-benzimidazol-2-ide;1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;bis(iridium)
CID 159416754
3-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2H-imidazo[4,5-b]pyrazin-2-ide;iridium;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide
CID 155625583
bis(5,10-dimethyl-3-pyridin-2-yl-2H-phenazin-2-ide);ethanol;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(4-fluorophenyl)pyridine;bis(iridium);methanol
CID 160983476
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium);methane;octakis(1-methyl-3-phenyl-2H-benzimidazol-2-ide);bis(1-phenylisoquinoline)
CID 161395036
iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide
CID 58556265

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide?
The IUPAC name of 4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide (CID 162468961) is 4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide.
What is the SMILES notation for 4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide?
The canonical SMILES for 4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide is CC(C)(C)c1cc(CCCCc2cc(C(C)(C)C)cc(-c3[c-]cc(F)cc3)n2)nc(-c2[c-]cc(F)cc2)c1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir].
What is the InChIKey of 4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide?
The InChIKey is IJXQVIWMNNJALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N2.C14H12N2.Ir/c1-33(2,3)25-19-29(37-31(21-25)23-11-15-27(35)16-12-23)9-7-8-10-30-20-26(34(4,5)6)22-32(38-30)24-13-17-28(36)18-14-24;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;/h11,13,15-22H,7-10H2,1-6H3;2-7,9-11H,1H3;/q2*-2;.
What are the key properties of 4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide?
4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide has a molecular weight of 911.15 g/mol, XLogP of 12.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[4-[4-tert-butyl-6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]butyl]-6-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;1-methyl-3-phenyl-2H-benzimidazol-2-ide is sourced from PubChem (CID 162468961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).