3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene

C22H18 — CID 3559832

IUPAC3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene
SMILESCc1cc(C)c2cc3c(ccc4ccccc43)c3c2c1CC3
InChIInChI=1S/C22H18/c1-13-11-14(2)20-12-21-17-6-4-3-5-15(17)7-8-18(21)19-10-9-16(13)22(19)20/h3-8,11-12H,9-10H2,1-2H3
InChIKeyDGSILXMMVCFDJZ-UHFFFAOYSA-N
MW282.39 g/mol
LogP5.86
Rot. Bonds

About 3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene

3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene (PubChem CID 3559832) has the molecular formula C22H18 and a molecular weight of 282.39 g/mol. Its IUPAC name is 3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene.

Molecular Properties

Compound Name3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene
PubChem CID3559832
Molecular FormulaC22H18
Molecular Weight282.39 g/mol
Exact Mass282.14
IUPAC Name3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene
SMILESCc1cc(C)c2cc3c(ccc4ccccc43)c3c2c1CC3
InChIInChI=1S/C22H18/c1-13-11-14(2)20-12-21-17-6-4-3-5-15(17)7-8-18(21)19-10-9-16(13)22(19)20/h3-8,11-12H,9-10H2,1-2H3
InChIKeyDGSILXMMVCFDJZ-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.39
LogP ≤ 55.86
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene?
The IUPAC name of 3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene (CID 3559832) is 3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene.
What is the SMILES notation for 3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene?
The canonical SMILES for 3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene is Cc1cc(C)c2cc3c(ccc4ccccc43)c3c2c1CC3.
What is the InChIKey of 3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene?
The InChIKey is DGSILXMMVCFDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18/c1-13-11-14(2)20-12-21-17-6-4-3-5-15(17)7-8-18(21)19-10-9-16(13)22(19)20/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene?
3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene has a molecular weight of 282.39 g/mol, XLogP of 5.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,2-dihydrobenzo[j]aceanthrylene is sourced from PubChem (CID 3559832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).