6-[3-(4-methylphenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline

C42H32N4S2 — CID 23537489

IUPAC6-[3-(4-methylphenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline
SMILESCSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(C)cc4)cc23)s1
InChIInChI=1S/C42H32N4S2/c1-29-18-20-30(21-19-29)40-36(31-22-23-37-35(26-31)41(44-28-43-37)38-24-25-39(47-2)48-38)27-46(45-40)42(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-28H,1-2H3
InChIKeyUQSUPVNKCBSCCK-UHFFFAOYSA-N
MW656.88 g/mol
LogP10.76
Rot. Bonds8

About 6-[3-(4-methylphenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline

6-[3-(4-methylphenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline (PubChem CID 23537489) has the molecular formula C42H32N4S2 and a molecular weight of 656.88 g/mol. Its IUPAC name is 6-[3-(4-methylphenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline.

Molecular Properties

Compound Name6-[3-(4-methylphenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline
PubChem CID23537489
Molecular FormulaC42H32N4S2
Molecular Weight656.88 g/mol
Exact Mass656.21
IUPAC Name6-[3-(4-methylphenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline
SMILESCSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(C)cc4)cc23)s1
InChIInChI=1S/C42H32N4S2/c1-29-18-20-30(21-19-29)40-36(31-22-23-37-35(26-31)41(44-28-43-37)38-24-25-39(47-2)48-38)27-46(45-40)42(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-28H,1-2H3
InChIKeyUQSUPVNKCBSCCK-UHFFFAOYSA-N
XLogP10.76
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.88
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-[3-(4-methylphenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline?
The IUPAC name of 6-[3-(4-methylphenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline (CID 23537489) is 6-[3-(4-methylphenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline.
What is the SMILES notation for 6-[3-(4-methylphenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline?
The canonical SMILES for 6-[3-(4-methylphenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline is CSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(C)cc4)cc23)s1.
What is the InChIKey of 6-[3-(4-methylphenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline?
The InChIKey is UQSUPVNKCBSCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4S2/c1-29-18-20-30(21-19-29)40-36(31-22-23-37-35(26-31)41(44-28-43-37)38-24-25-39(47-2)48-38)27-46(45-40)42(32-12-6-3-7-13-32,33-14-8-4-9-15-33)34-16-10-5-11-17-34/h3-28H,1-2H3.
What are the key properties of 6-[3-(4-methylphenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline?
6-[3-(4-methylphenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline has a molecular weight of 656.88 g/mol, XLogP of 10.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methylphenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinazoline is sourced from PubChem (CID 23537489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).