2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene

C97H96N4O6S2 — CID 161443124

IUPAC2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene
SMILESCc1ccc(C(=O)c2ccc(C(=O)c3cccc(C)c3)cc2)cc1.Cc1ccc(C)s1.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1.Cc1cccc(C(=O)c2ccc(C(=O)c3cccc(C)c3)cc2)c1.Cc1cnc(C)cn1.Cc1cncc(C)n1.Cc1csc(C)c1
InChIInChI=1S/C29H28O2.2C22H18O2.2C6H8N2.2C6H8S/c1-21-5-13-25(14-6-21)30-27-17-9-23(10-18-27)29(3,4)24-11-19-28(20-12-24)31-26-15-7-22(2)8-16-26;1-15-5-3-7-19(13-15)21(23)17-9-11-18(12-10-17)22(24)20-8-4-6-16(2)14-20;1-15-6-8-17(9-7-15)21(23)18-10-12-19(13-11-18)22(24)20-5-3-4-16(2)14-20;1-5-3-8-6(2)4-7-5;1-5-3-7-4-6(2)8-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5/h5-20H,1-4H3;2*3-14H,1-2H3;2*3-4H,1-2H3;2*3-4H,1-2H3
InChIKeyVZNUWQPMTUJKGN-UHFFFAOYSA-N
MW1477.99 g/mol
LogP24.66
Rot. Bonds14

About 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene

2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene (PubChem CID 161443124) has the molecular formula C97H96N4O6S2 and a molecular weight of 1477.99 g/mol. Its IUPAC name is 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene.

Molecular Properties

Compound Name2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene
PubChem CID161443124
Molecular FormulaC97H96N4O6S2
Molecular Weight1477.99 g/mol
Exact Mass1476.68
IUPAC Name2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene
SMILESCc1ccc(C(=O)c2ccc(C(=O)c3cccc(C)c3)cc2)cc1.Cc1ccc(C)s1.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1.Cc1cccc(C(=O)c2ccc(C(=O)c3cccc(C)c3)cc2)c1.Cc1cnc(C)cn1.Cc1cncc(C)n1.Cc1csc(C)c1
InChIInChI=1S/C29H28O2.2C22H18O2.2C6H8N2.2C6H8S/c1-21-5-13-25(14-6-21)30-27-17-9-23(10-18-27)29(3,4)24-11-19-28(20-12-24)31-26-15-7-22(2)8-16-26;1-15-5-3-7-19(13-15)21(23)17-9-11-18(12-10-17)22(24)20-8-4-6-16(2)14-20;1-15-6-8-17(9-7-15)21(23)18-10-12-19(13-11-18)22(24)20-5-3-4-16(2)14-20;1-5-3-8-6(2)4-7-5;1-5-3-7-4-6(2)8-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5/h5-20H,1-4H3;2*3-14H,1-2H3;2*3-4H,1-2H3;2*3-4H,1-2H3
InChIKeyVZNUWQPMTUJKGN-UHFFFAOYSA-N
XLogP24.66
TPSA138.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.99
LogP ≤ 524.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene?
The IUPAC name of 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene (CID 161443124) is 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene.
What is the SMILES notation for 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene?
The canonical SMILES for 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene is Cc1ccc(C(=O)c2ccc(C(=O)c3cccc(C)c3)cc2)cc1.Cc1ccc(C)s1.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1.Cc1cccc(C(=O)c2ccc(C(=O)c3cccc(C)c3)cc2)c1.Cc1cnc(C)cn1.Cc1cncc(C)n1.Cc1csc(C)c1.
What is the InChIKey of 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene?
The InChIKey is VZNUWQPMTUJKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2.2C22H18O2.2C6H8N2.2C6H8S/c1-21-5-13-25(14-6-21)30-27-17-9-23(10-18-27)29(3,4)24-11-19-28(20-12-24)31-26-15-7-22(2)8-16-26;1-15-5-3-7-19(13-15)21(23)17-9-11-18(12-10-17)22(24)20-8-4-6-16(2)14-20;1-15-6-8-17(9-7-15)21(23)18-10-12-19(13-11-18)22(24)20-5-3-4-16(2)14-20;1-5-3-8-6(2)4-7-5;1-5-3-7-4-6(2)8-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5/h5-20H,1-4H3;2*3-14H,1-2H3;2*3-4H,1-2H3;2*3-4H,1-2H3.
What are the key properties of 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene?
2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene has a molecular weight of 1477.99 g/mol, XLogP of 24.66, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;[4-(3-methylbenzoyl)phenyl]-(3-methylphenyl)methanone;[4-(3-methylbenzoyl)phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene is sourced from PubChem (CID 161443124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).