About N,N-dimethyl-4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]aniline
N,N-dimethyl-4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]aniline (PubChem CID 22031992) has the molecular formula C43H35N5S2
and a molecular weight of 685.92 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]aniline.
Molecular Properties
| Compound Name | N,N-dimethyl-4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]aniline |
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| PubChem CID | 22031992 |
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| Molecular Formula | C43H35N5S2 |
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| Molecular Weight | 685.92 g/mol |
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| Exact Mass | 685.23 |
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| IUPAC Name | N,N-dimethyl-4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]aniline |
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| SMILES | CSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(N(C)C)cc4)cc23)s1 |
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| InChI | InChI=1S/C43H35N5S2/c1-47(2)35-22-19-30(20-23-35)41-37(31-21-24-38-36(27-31)42(45-29-44-38)39-25-26-40(49-3)50-39)28-48(46-41)43(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-29H,1-3H3 |
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| InChIKey | RAHKWHXCOCJNII-UHFFFAOYSA-N |
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| XLogP | 10.52 |
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| TPSA | 46.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 685.92 |
| LogP ≤ 5 | 10.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 N,N-dimethyl-4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]aniline (CID 22031992) is N,N-dimethyl-4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]aniline is CSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(N(C)C)cc4)cc23)s1.
What is the InChIKey of N,N-dimethyl-4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]aniline?
The InChIKey is RAHKWHXCOCJNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35N5S2/c1-47(2)35-22-19-30(20-23-35)41-37(31-21-24-38-36(27-31)42(45-29-44-38)39-25-26-40(49-3)50-39)28-48(46-41)43(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-29H,1-3H3.
What are the key properties of N,N-dimethyl-4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]aniline?
N,N-dimethyl-4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]aniline has a molecular weight of 685.92 g/mol, XLogP of 10.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]aniline is sourced from PubChem (CID 22031992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).