4-iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole

C50H39IN4 — CID 159318867

IUPAC4-iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole
SMILESIc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.c1ccc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C28H22N2.C22H17IN2/c1-5-13-23(14-6-1)24-21-29-30(22-24)28(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27;23-21-16-24-25(17-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-22H;1-17H
InChIKeyLDMOTDWLIFUUJB-UHFFFAOYSA-N
MW822.79 g/mol
LogP11.72
Rot. Bonds9

About 4-iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole

4-iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole (PubChem CID 159318867) has the molecular formula C50H39IN4 and a molecular weight of 822.79 g/mol. Its IUPAC name is 4-iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole.

Molecular Properties

Compound Name4-iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole
PubChem CID159318867
Molecular FormulaC50H39IN4
Molecular Weight822.79 g/mol
Exact Mass822.22
IUPAC Name4-iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole
SMILESIc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.c1ccc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C28H22N2.C22H17IN2/c1-5-13-23(14-6-1)24-21-29-30(22-24)28(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27;23-21-16-24-25(17-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-22H;1-17H
InChIKeyLDMOTDWLIFUUJB-UHFFFAOYSA-N
XLogP11.72
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.79
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-1-trityl-1H-pyrazole
CID 10834188
4-(3-Methyl-1-phenyl-1h-pyrazol-5-yl)-1,3-diphenyl-1h-pyrazole
CID 76313403
4-(2,3,5,6-Tetrafluorophenyl)-1-trityl-1H-pyrazole
CID 77982340
4,4'-(2,2'',3,3'',5,5'',6,6''-Octafluoro-5'-(2,3,5,6-tetrafluoro-4-(1-trityl-1H-pyrazol-4-yl)phenyl)-[1,1':3',1''-terphenyl]-4,4''-diyl)bis(1-trityl-1H-pyrazole)
CID 77982341
1-Benzyl-3,4-diphenylpyrazole
CID 151761837
(1e,2e)-1,2-Bis((1,3-diphenyl-1h-pyrazol-4-yl)methylene)hydrazine
CID 10648840
4-Iodo-1-(triphenylmethyl)-1H-pyrazole
CID 15324479
4,4'-Bis(pyrazole-1-ylmethyl)-biphenyl
CID 90839421
1-[(3-Methylphenyl)methyl]-4-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole
CID 47012659
1-[(4-Tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole
CID 47012667
1-[(2-Fluorophenyl)-diphenylmethyl]pyrazole
CID 9967207
1-[(4-Fluorophenyl)-diphenylmethyl]pyrazole
CID 22660844

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole?
The IUPAC name of 4-iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole (CID 159318867) is 4-iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole.
What is the SMILES notation for 4-iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole?
The canonical SMILES for 4-iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole is Ic1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.c1ccc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 4-iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole?
The InChIKey is LDMOTDWLIFUUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2.C22H17IN2/c1-5-13-23(14-6-1)24-21-29-30(22-24)28(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27;23-21-16-24-25(17-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-22H;1-17H.
What are the key properties of 4-iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole?
4-iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole has a molecular weight of 822.79 g/mol, XLogP of 11.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-tritylpyrazole;4-phenyl-1-tritylpyrazole is sourced from PubChem (CID 159318867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).