1-trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole

C50H38N4 — CID 164578145

IUPAC1-trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2cc(-c3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc3)cn2)cc1
InChIInChI=1S/C50H38N4/c1-7-19-43(20-8-1)49(44-21-9-2-10-22-44,45-23-11-3-12-24-45)53-37-41(35-51-53)39-31-33-40(34-32-39)42-36-52-54(38-42)50(46-25-13-4-14-26-46,47-27-15-5-16-28-47)48-29-17-6-18-30-48/h1-38H
InChIKeyFALGFGKFBWNISI-UHFFFAOYSA-N
MW694.88 g/mol
LogP11.09
Rot. Bonds10

About 1-trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole

1-trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole (PubChem CID 164578145) has the molecular formula C50H38N4 and a molecular weight of 694.88 g/mol. Its IUPAC name is 1-trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole.

Molecular Properties

Compound Name1-trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole
PubChem CID164578145
Molecular FormulaC50H38N4
Molecular Weight694.88 g/mol
Exact Mass694.31
IUPAC Name1-trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2cc(-c3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc3)cn2)cc1
InChIInChI=1S/C50H38N4/c1-7-19-43(20-8-1)49(44-21-9-2-10-22-44,45-23-11-3-12-24-45)53-37-41(35-51-53)39-31-33-40(34-32-39)42-36-52-54(38-42)50(46-25-13-4-14-26-46,47-27-15-5-16-28-47)48-29-17-6-18-30-48/h1-38H
InChIKeyFALGFGKFBWNISI-UHFFFAOYSA-N
XLogP11.09
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole?
The IUPAC name of 1-trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole (CID 164578145) is 1-trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole.
What is the SMILES notation for 1-trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole?
The canonical SMILES for 1-trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole is c1ccc(C(c2ccccc2)(c2ccccc2)n2cc(-c3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cc3)cn2)cc1.
What is the InChIKey of 1-trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole?
The InChIKey is FALGFGKFBWNISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N4/c1-7-19-43(20-8-1)49(44-21-9-2-10-22-44,45-23-11-3-12-24-45)53-37-41(35-51-53)39-31-33-40(34-32-39)42-36-52-54(38-42)50(46-25-13-4-14-26-46,47-27-15-5-16-28-47)48-29-17-6-18-30-48/h1-38H.
What are the key properties of 1-trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole?
1-trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole has a molecular weight of 694.88 g/mol, XLogP of 11.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-trityl-4-[4-(1-tritylpyrazol-4-yl)phenyl]pyrazole is sourced from PubChem (CID 164578145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).