cyclohexatriene;ethane;propane;toluene

C32H43+ — CID 161133667

IUPACcyclohexatriene;ethane;propane;toluene
SMILESCC.CCC.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.[C+]1=CC=CC=C1
InChIInChI=1S/3C7H8.C6H5.C3H8.C2H6/c3*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-3-2;1-2/h3*2-6H,1H3;1-5H;3H2,1-2H3;1-2H3/q;;;+1;;
InChIKeyUMNCJRFKJJDUDP-UHFFFAOYSA-N
MW427.70 g/mol
LogP9.90
Rot. Bonds

About cyclohexatriene;ethane;propane;toluene

cyclohexatriene;ethane;propane;toluene (PubChem CID 161133667) has the molecular formula C32H43+ and a molecular weight of 427.70 g/mol. Its IUPAC name is cyclohexatriene;ethane;propane;toluene.

Molecular Properties

Compound Namecyclohexatriene;ethane;propane;toluene
PubChem CID161133667
Molecular FormulaC32H43+
Molecular Weight427.70 g/mol
Exact Mass427.34
IUPAC Namecyclohexatriene;ethane;propane;toluene
SMILESCC.CCC.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.[C+]1=CC=CC=C1
InChIInChI=1S/3C7H8.C6H5.C3H8.C2H6/c3*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-3-2;1-2/h3*2-6H,1H3;1-5H;3H2,1-2H3;1-2H3/q;;;+1;;
InChIKeyUMNCJRFKJJDUDP-UHFFFAOYSA-N
XLogP9.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.70
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;propane;toluene
CID 54475116
ethane;propane;toluene
CID 91304114
benzene;ethane;propane;toluene
CID 161363335
benzene;propane;toluene
CID 91053661
propane;toluene
CID 91364516
propane;toluene
CID 91263172
ethane;methane;propane;toluene;1,4-xylene
CID 167564675
benzene;ethane;methoxymethane;propane;toluene
CID 91405943
ethane;naphthalene;propane;toluene
CID 91119516
ethane;naphthalene;propane;toluene
CID 159937735
benzene;ethane;toluene
CID 158929596
ethane;toluene
CID 91350799

Frequently Asked Questions

What is the IUPAC name of cyclohexatriene;ethane;propane;toluene?
The IUPAC name of cyclohexatriene;ethane;propane;toluene (CID 161133667) is cyclohexatriene;ethane;propane;toluene.
What is the SMILES notation for cyclohexatriene;ethane;propane;toluene?
The canonical SMILES for cyclohexatriene;ethane;propane;toluene is CC.CCC.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.[C+]1=CC=CC=C1.
What is the InChIKey of cyclohexatriene;ethane;propane;toluene?
The InChIKey is UMNCJRFKJJDUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H8.C6H5.C3H8.C2H6/c3*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-3-2;1-2/h3*2-6H,1H3;1-5H;3H2,1-2H3;1-2H3/q;;;+1;;.
What are the key properties of cyclohexatriene;ethane;propane;toluene?
cyclohexatriene;ethane;propane;toluene has a molecular weight of 427.70 g/mol, XLogP of 9.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexatriene;ethane;propane;toluene is sourced from PubChem (CID 161133667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).