bis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane

C39H58 — CID 161394922

IUPACbis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane
SMILESC.C1=CCC=C1.C1=CCC=C1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.CCCCC(C)(C)C
InChIInChI=1S/2C10H12.C8H18.2C5H6.CH4/c2*1-3-9-5-7-10(4-2)8-6-9;1-5-6-7-8(2,3)4;2*1-2-4-5-3-1;/h2*3,5-8H,1,4H2,2H3;5-7H2,1-4H3;2*1-4H,5H2;1H4
InChIKeyVTLYYBOUEXSTGM-UHFFFAOYSA-N
MW526.89 g/mol
LogP12.65
Rot. Bonds6

About bis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane

bis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane (PubChem CID 161394922) has the molecular formula C39H58 and a molecular weight of 526.89 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane
PubChem CID161394922
Molecular FormulaC39H58
Molecular Weight526.89 g/mol
Exact Mass526.45
IUPAC Namebis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane
SMILESC.C1=CCC=C1.C1=CCC=C1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.CCCCC(C)(C)C
InChIInChI=1S/2C10H12.C8H18.2C5H6.CH4/c2*1-3-9-5-7-10(4-2)8-6-9;1-5-6-7-8(2,3)4;2*1-2-4-5-3-1;/h2*3,5-8H,1,4H2,2H3;5-7H2,1-4H3;2*1-4H,5H2;1H4
InChIKeyVTLYYBOUEXSTGM-UHFFFAOYSA-N
XLogP12.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.89
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze bis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane?
The IUPAC name of bis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane (CID 161394922) is bis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane.
What is the SMILES notation for bis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane?
The canonical SMILES for bis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane is C.C1=CCC=C1.C1=CCC=C1.C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.CCCCC(C)(C)C.
What is the InChIKey of bis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane?
The InChIKey is VTLYYBOUEXSTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12.C8H18.2C5H6.CH4/c2*1-3-9-5-7-10(4-2)8-6-9;1-5-6-7-8(2,3)4;2*1-2-4-5-3-1;/h2*3,5-8H,1,4H2,2H3;5-7H2,1-4H3;2*1-4H,5H2;1H4.
What are the key properties of bis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane?
bis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane has a molecular weight of 526.89 g/mol, XLogP of 12.65, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);2,2-dimethylhexane;bis(1-ethenyl-4-ethylbenzene);methane is sourced from PubChem (CID 161394922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).