benzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole

C51H86N6S2 — CID 159459767

IUPACbenzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole
SMILESCC.CC.CC(C)C.CC(C)c1ccccc1.CC(C)c1ccn(C)n1.CC(C)c1ccn(C)n1.Cc1csc(C(C)C)n1.Cc1nc(C(C)C)cs1.c1ccccc1
InChIInChI=1S/C9H12.2C7H12N2.2C7H11NS.C6H6.C4H10.2C2H6/c1-8(2)9-6-4-3-5-7-9;2*1-6(2)7-4-5-9(3)8-7;1-5(2)7-4-9-6(3)8-7;1-5(2)7-8-6(3)4-9-7;1-2-4-6-5-3-1;1-4(2)3;2*1-2/h3-8H,1-2H3;2*4-6H,1-3H3;2*4-5H,1-3H3;1-6H;4H,1-3H3;2*1-2H3
InChIKeyLULCPKCCIHVPGY-UHFFFAOYSA-N
MW847.42 g/mol
LogP16.45
Rot. Bonds5

About benzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole

benzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole (PubChem CID 159459767) has the molecular formula C51H86N6S2 and a molecular weight of 847.42 g/mol. Its IUPAC name is benzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Namebenzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole
PubChem CID159459767
Molecular FormulaC51H86N6S2
Molecular Weight847.42 g/mol
Exact Mass846.64
IUPAC Namebenzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole
SMILESCC.CC.CC(C)C.CC(C)c1ccccc1.CC(C)c1ccn(C)n1.CC(C)c1ccn(C)n1.Cc1csc(C(C)C)n1.Cc1nc(C(C)C)cs1.c1ccccc1
InChIInChI=1S/C9H12.2C7H12N2.2C7H11NS.C6H6.C4H10.2C2H6/c1-8(2)9-6-4-3-5-7-9;2*1-6(2)7-4-5-9(3)8-7;1-5(2)7-4-9-6(3)8-7;1-5(2)7-8-6(3)4-9-7;1-2-4-6-5-3-1;1-4(2)3;2*1-2/h3-8H,1-2H3;2*4-6H,1-3H3;2*4-5H,1-3H3;1-6H;4H,1-3H3;2*1-2H3
InChIKeyLULCPKCCIHVPGY-UHFFFAOYSA-N
XLogP16.45
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.42
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole?
The IUPAC name of benzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole (CID 159459767) is benzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for benzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for benzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole is CC.CC.CC(C)C.CC(C)c1ccccc1.CC(C)c1ccn(C)n1.CC(C)c1ccn(C)n1.Cc1csc(C(C)C)n1.Cc1nc(C(C)C)cs1.c1ccccc1.
What is the InChIKey of benzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole?
The InChIKey is LULCPKCCIHVPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2C7H12N2.2C7H11NS.C6H6.C4H10.2C2H6/c1-8(2)9-6-4-3-5-7-9;2*1-6(2)7-4-5-9(3)8-7;1-5(2)7-4-9-6(3)8-7;1-5(2)7-8-6(3)4-9-7;1-2-4-6-5-3-1;1-4(2)3;2*1-2/h3-8H,1-2H3;2*4-6H,1-3H3;2*4-5H,1-3H3;1-6H;4H,1-3H3;2*1-2H3.
What are the key properties of benzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole?
benzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole has a molecular weight of 847.42 g/mol, XLogP of 16.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cumene;ethane;2-methylpropane;bis(1-methyl-3-propan-2-ylpyrazole);2-methyl-4-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 159459767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).