bis(9-butan-2-yl-10-ethylanthracene);ethane;methane

C47H68 — CID 165083204

IUPACbis(9-butan-2-yl-10-ethylanthracene);ethane;methane
SMILESC.C.C.CC.CC.CCc1c2ccccc2c(C(C)CC)c2ccccc12.CCc1c2ccccc2c(C(C)CC)c2ccccc12
InChIInChI=1S/2C20H22.2C2H6.3CH4/c2*1-4-14(3)20-18-12-8-6-10-16(18)15(5-2)17-11-7-9-13-19(17)20;2*1-2;;;/h2*6-14H,4-5H2,1-3H3;2*1-2H3;3*1H4
InChIKeyVLSBTXPFMAGVSZ-UHFFFAOYSA-N
MW633.06 g/mol
LogP16.10
Rot. Bonds6

About bis(9-butan-2-yl-10-ethylanthracene);ethane;methane

bis(9-butan-2-yl-10-ethylanthracene);ethane;methane (PubChem CID 165083204) has the molecular formula C47H68 and a molecular weight of 633.06 g/mol. Its IUPAC name is bis(9-butan-2-yl-10-ethylanthracene);ethane;methane.

Molecular Properties

Compound Namebis(9-butan-2-yl-10-ethylanthracene);ethane;methane
PubChem CID165083204
Molecular FormulaC47H68
Molecular Weight633.06 g/mol
Exact Mass632.53
IUPAC Namebis(9-butan-2-yl-10-ethylanthracene);ethane;methane
SMILESC.C.C.CC.CC.CCc1c2ccccc2c(C(C)CC)c2ccccc12.CCc1c2ccccc2c(C(C)CC)c2ccccc12
InChIInChI=1S/2C20H22.2C2H6.3CH4/c2*1-4-14(3)20-18-12-8-6-10-16(18)15(5-2)17-11-7-9-13-19(17)20;2*1-2;;;/h2*6-14H,4-5H2,1-3H3;2*1-2H3;3*1H4
InChIKeyVLSBTXPFMAGVSZ-UHFFFAOYSA-N
XLogP16.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.06
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze bis(9-butan-2-yl-10-ethylanthracene);ethane;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(9-butan-2-yl-10-ethylanthracene);ethane;methane?
The IUPAC name of bis(9-butan-2-yl-10-ethylanthracene);ethane;methane (CID 165083204) is bis(9-butan-2-yl-10-ethylanthracene);ethane;methane.
What is the SMILES notation for bis(9-butan-2-yl-10-ethylanthracene);ethane;methane?
The canonical SMILES for bis(9-butan-2-yl-10-ethylanthracene);ethane;methane is C.C.C.CC.CC.CCc1c2ccccc2c(C(C)CC)c2ccccc12.CCc1c2ccccc2c(C(C)CC)c2ccccc12.
What is the InChIKey of bis(9-butan-2-yl-10-ethylanthracene);ethane;methane?
The InChIKey is VLSBTXPFMAGVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22.2C2H6.3CH4/c2*1-4-14(3)20-18-12-8-6-10-16(18)15(5-2)17-11-7-9-13-19(17)20;2*1-2;;;/h2*6-14H,4-5H2,1-3H3;2*1-2H3;3*1H4.
What are the key properties of bis(9-butan-2-yl-10-ethylanthracene);ethane;methane?
bis(9-butan-2-yl-10-ethylanthracene);ethane;methane has a molecular weight of 633.06 g/mol, XLogP of 16.10, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-butan-2-yl-10-ethylanthracene);ethane;methane is sourced from PubChem (CID 165083204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).