2-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene

C79H74 — CID 161188979

IUPAC2-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene
SMILESCCc1c2ccccc2c(C)c2c1ccc1c(C)cccc12.CCc1c2ccccc2c(C)c2ccccc12.CCc1ccc2c(C)c3ccccc3c(C)c2c1.CCc1cccc2c1ccc1c(C)c3ccccc3c(C)c12
InChIInChI=1S/2C22H20.C18H18.C17H16/c1-4-16-8-7-11-21-20(16)13-12-19-14(2)17-9-5-6-10-18(17)15(3)22(19)21;1-4-16-19-10-6-5-9-18(19)15(3)22-20-11-7-8-14(2)17(20)12-13-21(16)22;1-4-14-9-10-17-12(2)15-7-5-6-8-16(15)13(3)18(17)11-14;1-3-13-16-10-6-4-8-14(16)12(2)15-9-5-7-11-17(13)15/h2*5-13H,4H2,1-3H3;5-11H,4H2,1-3H3;4-11H,3H2,1-2H3
InChIKeyUTLRBAZQCLQUDS-UHFFFAOYSA-N
MW1023.46 g/mol
LogP22.69
Rot. Bonds4

About 2-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene

2-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene (PubChem CID 161188979) has the molecular formula C79H74 and a molecular weight of 1023.46 g/mol. Its IUPAC name is 2-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene.

Molecular Properties

Compound Name2-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene
PubChem CID161188979
Molecular FormulaC79H74
Molecular Weight1023.46 g/mol
Exact Mass1022.58
IUPAC Name2-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene
SMILESCCc1c2ccccc2c(C)c2c1ccc1c(C)cccc12.CCc1c2ccccc2c(C)c2ccccc12.CCc1ccc2c(C)c3ccccc3c(C)c2c1.CCc1cccc2c1ccc1c(C)c3ccccc3c(C)c12
InChIInChI=1S/2C22H20.C18H18.C17H16/c1-4-16-8-7-11-21-20(16)13-12-19-14(2)17-9-5-6-10-18(17)15(3)22(19)21;1-4-16-19-10-6-5-9-18(19)15(3)22-20-11-7-8-14(2)17(20)12-13-21(16)22;1-4-14-9-10-17-12(2)15-7-5-6-8-16(15)13(3)18(17)11-14;1-3-13-16-10-6-4-8-14(16)12(2)15-9-5-7-11-17(13)15/h2*5-13H,4H2,1-3H3;5-11H,4H2,1-3H3;4-11H,3H2,1-2H3
InChIKeyUTLRBAZQCLQUDS-UHFFFAOYSA-N
XLogP22.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.46
LogP ≤ 522.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene 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-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene?
The IUPAC name of 2-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene (CID 161188979) is 2-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene.
What is the SMILES notation for 2-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene?
The canonical SMILES for 2-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene is CCc1c2ccccc2c(C)c2c1ccc1c(C)cccc12.CCc1c2ccccc2c(C)c2ccccc12.CCc1ccc2c(C)c3ccccc3c(C)c2c1.CCc1cccc2c1ccc1c(C)c3ccccc3c(C)c12.
What is the InChIKey of 2-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene?
The InChIKey is UTLRBAZQCLQUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H20.C18H18.C17H16/c1-4-16-8-7-11-21-20(16)13-12-19-14(2)17-9-5-6-10-18(17)15(3)22(19)21;1-4-16-19-10-6-5-9-18(19)15(3)22-20-11-7-8-14(2)17(20)12-13-21(16)22;1-4-14-9-10-17-12(2)15-7-5-6-8-16(15)13(3)18(17)11-14;1-3-13-16-10-6-4-8-14(16)12(2)15-9-5-7-11-17(13)15/h2*5-13H,4H2,1-3H3;5-11H,4H2,1-3H3;4-11H,3H2,1-2H3.
What are the key properties of 2-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene?
2-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene has a molecular weight of 1023.46 g/mol, XLogP of 22.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9,10-dimethylanthracene;4-ethyl-7,12-dimethylbenzo[a]anthracene;7-ethyl-4,12-dimethylbenzo[a]anthracene;9-ethyl-10-methylanthracene is sourced from PubChem (CID 161188979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).