3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium

C42H48IrN3- — CID 164927689

IUPAC3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium
SMILESCCCCCCC1(c2cc[c-]c(-c3nnc(C(C)(C)C)n3-c3ccc(C(C)(C)C)cc3C)c2)c2ccccc2-c2ccccc21.[Ir]
InChIInChI=1S/C42H48N3.Ir/c1-9-10-11-16-26-42(35-22-14-12-20-33(35)34-21-13-15-23-36(34)42)32-19-17-18-30(28-32)38-43-44-39(41(6,7)8)45(38)37-25-24-31(27-29(37)2)40(3,4)5;/h12-15,17,19-25,27-28H,9-11,16,26H2,1-8H3;/q-1;
InChIKeyMIBSYEPNWJUONC-UHFFFAOYSA-N
MW787.08 g/mol
LogP10.92
Rot. Bonds8

About 3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium

3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium (PubChem CID 164927689) has the molecular formula C42H48IrN3- and a molecular weight of 787.08 g/mol. Its IUPAC name is 3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium.

Molecular Properties

Compound Name3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium
PubChem CID164927689
Molecular FormulaC42H48IrN3-
Molecular Weight787.08 g/mol
Exact Mass787.35
IUPAC Name3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium
SMILESCCCCCCC1(c2cc[c-]c(-c3nnc(C(C)(C)C)n3-c3ccc(C(C)(C)C)cc3C)c2)c2ccccc2-c2ccccc21.[Ir]
InChIInChI=1S/C42H48N3.Ir/c1-9-10-11-16-26-42(35-22-14-12-20-33(35)34-21-13-15-23-36(34)42)32-19-17-18-30(28-32)38-43-44-39(41(6,7)8)45(38)37-25-24-31(27-29(37)2)40(3,4)5;/h12-15,17,19-25,27-28H,9-11,16,26H2,1-8H3;/q-1;
InChIKeyMIBSYEPNWJUONC-UHFFFAOYSA-N
XLogP10.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.08
LogP ≤ 510.92
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'}

Analyze 3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[3-(9-hexylfluoren-9-yl)phenyl]phenyl]-5-(2-methylhexan-2-yl)-4-(2-methylphenyl)-1,2,4-triazole
CID 164927643
4-(4-tert-butyl-2-methylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-[4-(4-tert-butylphenyl)-2-methylphenyl]-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-[4-(3,5-ditert-butylphenyl)-2-methylphenyl]-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazole;pentakis(iridium)
CID 157246103
9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-9-nonylfluorene;ethane
CID 145357210
3-(4-tert-butylphenyl)-5-[4-[7-[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 101482227
4-(2,4-dimethylphenyl)-3-(3-methylbenzene-6-id-1-yl)-5-(2-methylhexan-2-yl)-1,2,4-triazole;4-(2,4-dimethylphenyl)-3-(2-methylhexan-2-yl)-5-(3-methylphenyl)-1,2,4-triazole;iridium;3-methylbenzohydrazide
CID 157280457
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
2-(2-methylbutan-2-yl)-9,9-dioctylfluorene
CID 143498644
3,6-ditert-butyl-9-[4-[4-[3-[9-[9-(4-tert-butylphenyl)-6-methylcarbazol-3-yl]fluoren-9-yl]-6-[9-[9-(4-tert-butylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)carbazol-3-yl]fluoren-9-yl]carbazol-9-yl]phenyl]phenyl]carbazole
CID 59404178
1-(4-tert-butyl-2-methylphenyl)-5-(9,9-diethylfluoren-3-yl)-2-phenylimidazole
CID 159088090
2-(4-butan-2-ylphenyl)-9-(4-tert-butylphenyl)-9-oct-7-enylfluorene;2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enylfluorene;2-(4-butan-2-ylphenyl)-9-(4-methylphenyl)-9-oct-7-enylfluorene;[4-[2-(4-butan-2-ylphenyl)-9-oct-7-enylfluoren-9-yl]phenyl]-trimethylsilane;2-(4-butan-2-ylphenyl)-9-octyl-9-phenylfluorene
CID 158112944
2-(4-tert-butylphenyl)-5-(9,9-dihexylfluoren-2-yl)pyridine
CID 122395424

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium?
The IUPAC name of 3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium (CID 164927689) is 3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium.
What is the SMILES notation for 3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium?
The canonical SMILES for 3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium is CCCCCCC1(c2cc[c-]c(-c3nnc(C(C)(C)C)n3-c3ccc(C(C)(C)C)cc3C)c2)c2ccccc2-c2ccccc21.[Ir].
What is the InChIKey of 3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium?
The InChIKey is MIBSYEPNWJUONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N3.Ir/c1-9-10-11-16-26-42(35-22-14-12-20-33(35)34-21-13-15-23-36(34)42)32-19-17-18-30(28-32)38-43-44-39(41(6,7)8)45(38)37-25-24-31(27-29(37)2)40(3,4)5;/h12-15,17,19-25,27-28H,9-11,16,26H2,1-8H3;/q-1;.
What are the key properties of 3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium?
3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium has a molecular weight of 787.08 g/mol, XLogP of 10.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(4-tert-butyl-2-methylphenyl)-5-[3-(9-hexylfluoren-9-yl)benzene-6-id-1-yl]-1,2,4-triazole;iridium is sourced from PubChem (CID 164927689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).