1,1-diphenylethylbenzene;5-[4-[4-(5-methylsulfonylthiophen-2-yl)quinazolin-6-yl]-1H-pyrazol-5-yl]thiophene-2-carbonitrile

C41H31N5O2S3 — CID 158540616

IUPAC1,1-diphenylethylbenzene;5-[4-[4-(5-methylsulfonylthiophen-2-yl)quinazolin-6-yl]-1H-pyrazol-5-yl]thiophene-2-carbonitrile
SMILESCC(c1ccccc1)(c1ccccc1)c1ccccc1.CS(=O)(=O)c1ccc(-c2ncnc3ccc(-c4cn[nH]c4-c4ccc(C#N)s4)cc23)s1
InChIInChI=1S/C21H13N5O2S3.C20H18/c1-31(27,28)19-7-6-17(30-19)20-14-8-12(2-4-16(14)23-11-24-20)15-10-25-26-21(15)18-5-3-13(9-22)29-18;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-8,10-11H,1H3,(H,25,26);2-16H,1H3
InChIKeyHOLVJPYLZHLRFY-UHFFFAOYSA-N
MW721.93 g/mol
LogP9.79
Rot. Bonds7

About 1,1-diphenylethylbenzene;5-[4-[4-(5-methylsulfonylthiophen-2-yl)quinazolin-6-yl]-1H-pyrazol-5-yl]thiophene-2-carbonitrile

1,1-diphenylethylbenzene;5-[4-[4-(5-methylsulfonylthiophen-2-yl)quinazolin-6-yl]-1H-pyrazol-5-yl]thiophene-2-carbonitrile (PubChem CID 158540616) has the molecular formula C41H31N5O2S3 and a molecular weight of 721.93 g/mol. Its IUPAC name is 1,1-diphenylethylbenzene;5-[4-[4-(5-methylsulfonylthiophen-2-yl)quinazolin-6-yl]-1H-pyrazol-5-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name1,1-diphenylethylbenzene;5-[4-[4-(5-methylsulfonylthiophen-2-yl)quinazolin-6-yl]-1H-pyrazol-5-yl]thiophene-2-carbonitrile
PubChem CID158540616
Molecular FormulaC41H31N5O2S3
Molecular Weight721.93 g/mol
Exact Mass721.16
IUPAC Name1,1-diphenylethylbenzene;5-[4-[4-(5-methylsulfonylthiophen-2-yl)quinazolin-6-yl]-1H-pyrazol-5-yl]thiophene-2-carbonitrile
SMILESCC(c1ccccc1)(c1ccccc1)c1ccccc1.CS(=O)(=O)c1ccc(-c2ncnc3ccc(-c4cn[nH]c4-c4ccc(C#N)s4)cc23)s1
InChIInChI=1S/C21H13N5O2S3.C20H18/c1-31(27,28)19-7-6-17(30-19)20-14-8-12(2-4-16(14)23-11-24-20)15-10-25-26-21(15)18-5-3-13(9-22)29-18;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-8,10-11H,1H3,(H,25,26);2-16H,1H3
InChIKeyHOLVJPYLZHLRFY-UHFFFAOYSA-N
XLogP9.79
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.93
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1,1-diphenylethylbenzene;5-[4-[4-(5-methylsulfonylthiophen-2-yl)quinazolin-6-yl]-1H-pyrazol-5-yl]thiophene-2-carbonitrile?
The IUPAC name of 1,1-diphenylethylbenzene;5-[4-[4-(5-methylsulfonylthiophen-2-yl)quinazolin-6-yl]-1H-pyrazol-5-yl]thiophene-2-carbonitrile (CID 158540616) is 1,1-diphenylethylbenzene;5-[4-[4-(5-methylsulfonylthiophen-2-yl)quinazolin-6-yl]-1H-pyrazol-5-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 1,1-diphenylethylbenzene;5-[4-[4-(5-methylsulfonylthiophen-2-yl)quinazolin-6-yl]-1H-pyrazol-5-yl]thiophene-2-carbonitrile?
The canonical SMILES for 1,1-diphenylethylbenzene;5-[4-[4-(5-methylsulfonylthiophen-2-yl)quinazolin-6-yl]-1H-pyrazol-5-yl]thiophene-2-carbonitrile is CC(c1ccccc1)(c1ccccc1)c1ccccc1.CS(=O)(=O)c1ccc(-c2ncnc3ccc(-c4cn[nH]c4-c4ccc(C#N)s4)cc23)s1.
What is the InChIKey of 1,1-diphenylethylbenzene;5-[4-[4-(5-methylsulfonylthiophen-2-yl)quinazolin-6-yl]-1H-pyrazol-5-yl]thiophene-2-carbonitrile?
The InChIKey is HOLVJPYLZHLRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O2S3.C20H18/c1-31(27,28)19-7-6-17(30-19)20-14-8-12(2-4-16(14)23-11-24-20)15-10-25-26-21(15)18-5-3-13(9-22)29-18;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-8,10-11H,1H3,(H,25,26);2-16H,1H3.
What are the key properties of 1,1-diphenylethylbenzene;5-[4-[4-(5-methylsulfonylthiophen-2-yl)quinazolin-6-yl]-1H-pyrazol-5-yl]thiophene-2-carbonitrile?
1,1-diphenylethylbenzene;5-[4-[4-(5-methylsulfonylthiophen-2-yl)quinazolin-6-yl]-1H-pyrazol-5-yl]thiophene-2-carbonitrile has a molecular weight of 721.93 g/mol, XLogP of 9.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenylethylbenzene;5-[4-[4-(5-methylsulfonylthiophen-2-yl)quinazolin-6-yl]-1H-pyrazol-5-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 158540616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).