2,2-dimethylpropane;ethane;toluene;triphenylene

C34H44 — CID 163729298

IUPAC2,2-dimethylpropane;ethane;toluene;triphenylene
SMILESCC.CC.CC(C)(C)C.Cc1ccccc1.c1ccc2c(c1)c1ccccc1c1ccccc21
InChIInChI=1S/C18H12.C7H8.C5H12.2C2H6/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-7-5-3-2-4-6-7;1-5(2,3)4;2*1-2/h1-12H;2-6H,1H3;1-4H3;2*1-2H3
InChIKeyKYFNDOOLRSOOCC-UHFFFAOYSA-N
MW452.73 g/mol
LogP11.25
Rot. Bonds

About 2,2-dimethylpropane;ethane;toluene;triphenylene

2,2-dimethylpropane;ethane;toluene;triphenylene (PubChem CID 163729298) has the molecular formula C34H44 and a molecular weight of 452.73 g/mol. Its IUPAC name is 2,2-dimethylpropane;ethane;toluene;triphenylene.

Molecular Properties

Compound Name2,2-dimethylpropane;ethane;toluene;triphenylene
PubChem CID163729298
Molecular FormulaC34H44
Molecular Weight452.73 g/mol
Exact Mass452.34
IUPAC Name2,2-dimethylpropane;ethane;toluene;triphenylene
SMILESCC.CC.CC(C)(C)C.Cc1ccccc1.c1ccc2c(c1)c1ccccc1c1ccccc21
InChIInChI=1S/C18H12.C7H8.C5H12.2C2H6/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-7-5-3-2-4-6-7;1-5(2,3)4;2*1-2/h1-12H;2-6H,1H3;1-4H3;2*1-2H3
InChIKeyKYFNDOOLRSOOCC-UHFFFAOYSA-N
XLogP11.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.73
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropane;ethane;toluene;triphenylene 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 2,2-dimethylpropane;ethane;toluene;triphenylene?
The IUPAC name of 2,2-dimethylpropane;ethane;toluene;triphenylene (CID 163729298) is 2,2-dimethylpropane;ethane;toluene;triphenylene.
What is the SMILES notation for 2,2-dimethylpropane;ethane;toluene;triphenylene?
The canonical SMILES for 2,2-dimethylpropane;ethane;toluene;triphenylene is CC.CC.CC(C)(C)C.Cc1ccccc1.c1ccc2c(c1)c1ccccc1c1ccccc21.
What is the InChIKey of 2,2-dimethylpropane;ethane;toluene;triphenylene?
The InChIKey is KYFNDOOLRSOOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.C7H8.C5H12.2C2H6/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;1-7-5-3-2-4-6-7;1-5(2,3)4;2*1-2/h1-12H;2-6H,1H3;1-4H3;2*1-2H3.
What are the key properties of 2,2-dimethylpropane;ethane;toluene;triphenylene?
2,2-dimethylpropane;ethane;toluene;triphenylene has a molecular weight of 452.73 g/mol, XLogP of 11.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;ethane;toluene;triphenylene is sourced from PubChem (CID 163729298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).