1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;iridium

C38H39F3IrN3- — CID 140796632

IUPAC1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;iridium
SMILESCCCc1nc(-c2[c-]cc(C(F)(F)F)cc2)n(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)n1.[Ir]
InChIInChI=1S/C38H39F3N3.Ir/c1-8-9-34-42-35(27-14-20-32(21-15-27)38(39,40)41)44(43-34)33-23-28(25-10-16-30(17-11-25)36(2,3)4)22-29(24-33)26-12-18-31(19-13-26)37(5,6)7;/h10-14,16-24H,8-9H2,1-7H3;/q-1;
InChIKeyKNWPQWWQZGJIIB-UHFFFAOYSA-N
MW786.96 g/mol
LogP10.63
Rot. Bonds6

About 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;iridium

1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;iridium (PubChem CID 140796632) has the molecular formula C38H39F3IrN3- and a molecular weight of 786.96 g/mol. Its IUPAC name is 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;iridium.

Molecular Properties

Compound Name1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;iridium
PubChem CID140796632
Molecular FormulaC38H39F3IrN3-
Molecular Weight786.96 g/mol
Exact Mass787.27
IUPAC Name1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;iridium
SMILESCCCc1nc(-c2[c-]cc(C(F)(F)F)cc2)n(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)n1.[Ir]
InChIInChI=1S/C38H39F3N3.Ir/c1-8-9-34-42-35(27-14-20-32(21-15-27)38(39,40)41)44(43-34)33-23-28(25-10-16-30(17-11-25)36(2,3)4)22-29(24-33)26-12-18-31(19-13-26)37(5,6)7;/h10-14,16-24H,8-9H2,1-7H3;/q-1;
InChIKeyKNWPQWWQZGJIIB-UHFFFAOYSA-N
XLogP10.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.96
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 130319860
1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-(4-methylphenyl)-3-propyl-1,2,4-triazole
CID 130317736
5-[3-[3-(4-tert-butylphenyl)-5-(4-methylphenyl)phenyl]phenyl]-1-methyl-3-propyl-1,2,4-triazole
CID 145332585
1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene
CID 91806032
1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole
CID 140803268
4-(4-tert-butylphenyl)-6-chloro-2-propylpyrimidine
CID 80946463
3-[3-[3,5-bis(4-tert-butylphenyl)phenyl]phenyl]-1-methyl-5-propyl-1,2,4-triazole
CID 140803248
5-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]-1-methyl-3-propyl-1,2,4-triazole;1-[3,5-bis(4-methylphenyl)phenyl]-3-phenyl-5-propyl-1,2,4-triazole;bis(1-[3,5-bis(4-methylphenyl)phenyl]-5-phenyl-3-propyl-1,2,4-triazole);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);pyridine-2-carboxylic acid
CID 158120386
N-ethyl-3-propyl-6-(trifluoromethyl)quinolin-2-amine
CID 63524536
iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58986707
3-[4-(4-tert-butylphenyl)phenyl]-1-methyl-5-propyl-1,2,4-triazole
CID 140771991
3-[2-(4-tert-butylphenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]phenol
CID 25000426

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;iridium?
The IUPAC name of 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;iridium (CID 140796632) is 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;iridium.
What is the SMILES notation for 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;iridium?
The canonical SMILES for 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;iridium is CCCc1nc(-c2[c-]cc(C(F)(F)F)cc2)n(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)n1.[Ir].
What is the InChIKey of 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;iridium?
The InChIKey is KNWPQWWQZGJIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N3.Ir/c1-8-9-34-42-35(27-14-20-32(21-15-27)38(39,40)41)44(43-34)33-23-28(25-10-16-30(17-11-25)36(2,3)4)22-29(24-33)26-12-18-31(19-13-26)37(5,6)7;/h10-14,16-24H,8-9H2,1-7H3;/q-1;.
What are the key properties of 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;iridium?
1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;iridium has a molecular weight of 786.96 g/mol, XLogP of 10.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(4-tert-butylphenyl)phenyl]-3-propyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4-triazole;iridium is sourced from PubChem (CID 140796632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).