ethane;2-(4-methylphenyl)-5-[[2-methyl-5-(2,4,6-trimethylheptan-2-yl)phenyl]methyl]thiophene;propane

C34H52S — CID 145275338

IUPACethane;2-(4-methylphenyl)-5-[[2-methyl-5-(2,4,6-trimethylheptan-2-yl)phenyl]methyl]thiophene;propane
SMILESCC.CCC.Cc1ccc(-c2ccc(Cc3cc(C(C)(C)CC(C)CC(C)C)ccc3C)s2)cc1
InChIInChI=1S/C29H38S.C3H8.C2H6/c1-20(2)16-22(4)19-29(6,7)26-13-10-23(5)25(17-26)18-27-14-15-28(30-27)24-11-8-21(3)9-12-24;1-3-2;1-2/h8-15,17,20,22H,16,18-19H2,1-7H3;3H2,1-2H3;1-2H3
InChIKeyILLBJUAXSYOAPB-UHFFFAOYSA-N
MW492.86 g/mol
LogP11.42
Rot. Bonds8

About ethane;2-(4-methylphenyl)-5-[[2-methyl-5-(2,4,6-trimethylheptan-2-yl)phenyl]methyl]thiophene;propane

ethane;2-(4-methylphenyl)-5-[[2-methyl-5-(2,4,6-trimethylheptan-2-yl)phenyl]methyl]thiophene;propane (PubChem CID 145275338) has the molecular formula C34H52S and a molecular weight of 492.86 g/mol. Its IUPAC name is ethane;2-(4-methylphenyl)-5-[[2-methyl-5-(2,4,6-trimethylheptan-2-yl)phenyl]methyl]thiophene;propane.

Molecular Properties

Compound Nameethane;2-(4-methylphenyl)-5-[[2-methyl-5-(2,4,6-trimethylheptan-2-yl)phenyl]methyl]thiophene;propane
PubChem CID145275338
Molecular FormulaC34H52S
Molecular Weight492.86 g/mol
Exact Mass492.38
IUPAC Nameethane;2-(4-methylphenyl)-5-[[2-methyl-5-(2,4,6-trimethylheptan-2-yl)phenyl]methyl]thiophene;propane
SMILESCC.CCC.Cc1ccc(-c2ccc(Cc3cc(C(C)(C)CC(C)CC(C)C)ccc3C)s2)cc1
InChIInChI=1S/C29H38S.C3H8.C2H6/c1-20(2)16-22(4)19-29(6,7)26-13-10-23(5)25(17-26)18-27-14-15-28(30-27)24-11-8-21(3)9-12-24;1-3-2;1-2/h8-15,17,20,22H,16,18-19H2,1-7H3;3H2,1-2H3;1-2H3
InChIKeyILLBJUAXSYOAPB-UHFFFAOYSA-N
XLogP11.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.86
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-methylphenyl)-5-[[2-methyl-5-(2,4,6-trimethylheptan-2-yl)phenyl]methyl]thiophene;propane?
The IUPAC name of ethane;2-(4-methylphenyl)-5-[[2-methyl-5-(2,4,6-trimethylheptan-2-yl)phenyl]methyl]thiophene;propane (CID 145275338) is ethane;2-(4-methylphenyl)-5-[[2-methyl-5-(2,4,6-trimethylheptan-2-yl)phenyl]methyl]thiophene;propane.
What is the SMILES notation for ethane;2-(4-methylphenyl)-5-[[2-methyl-5-(2,4,6-trimethylheptan-2-yl)phenyl]methyl]thiophene;propane?
The canonical SMILES for ethane;2-(4-methylphenyl)-5-[[2-methyl-5-(2,4,6-trimethylheptan-2-yl)phenyl]methyl]thiophene;propane is CC.CCC.Cc1ccc(-c2ccc(Cc3cc(C(C)(C)CC(C)CC(C)C)ccc3C)s2)cc1.
What is the InChIKey of ethane;2-(4-methylphenyl)-5-[[2-methyl-5-(2,4,6-trimethylheptan-2-yl)phenyl]methyl]thiophene;propane?
The InChIKey is ILLBJUAXSYOAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38S.C3H8.C2H6/c1-20(2)16-22(4)19-29(6,7)26-13-10-23(5)25(17-26)18-27-14-15-28(30-27)24-11-8-21(3)9-12-24;1-3-2;1-2/h8-15,17,20,22H,16,18-19H2,1-7H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;2-(4-methylphenyl)-5-[[2-methyl-5-(2,4,6-trimethylheptan-2-yl)phenyl]methyl]thiophene;propane?
ethane;2-(4-methylphenyl)-5-[[2-methyl-5-(2,4,6-trimethylheptan-2-yl)phenyl]methyl]thiophene;propane has a molecular weight of 492.86 g/mol, XLogP of 11.42, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-methylphenyl)-5-[[2-methyl-5-(2,4,6-trimethylheptan-2-yl)phenyl]methyl]thiophene;propane is sourced from PubChem (CID 145275338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).