3-methyl-1,2-dihydrobenzo[j]aceanthrylene

C21H16 — CID 1674

IUPAC3-methyl-1,2-dihydrobenzo[j]aceanthrylene
SMILESCc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
InChIInChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3
InChIKeyPPQNQXQZIWHJRB-UHFFFAOYSA-N
MW268.36 g/mol
LogP5.55
Rot. Bonds

About 3-methyl-1,2-dihydrobenzo[j]aceanthrylene

3-methyl-1,2-dihydrobenzo[j]aceanthrylene (PubChem CID 1674) has the molecular formula C21H16 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-methyl-1,2-dihydrobenzo[j]aceanthrylene.

Molecular Properties

Compound Name3-methyl-1,2-dihydrobenzo[j]aceanthrylene
PubChem CID1674
Molecular FormulaC21H16
Molecular Weight268.36 g/mol
Exact Mass268.13
IUPAC Name3-methyl-1,2-dihydrobenzo[j]aceanthrylene
SMILESCc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
InChIInChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3
InChIKeyPPQNQXQZIWHJRB-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.36
LogP ≤ 55.55
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-methyl-1,2-dihydrobenzo[j]aceanthrylene?
The IUPAC name of 3-methyl-1,2-dihydrobenzo[j]aceanthrylene (CID 1674) is 3-methyl-1,2-dihydrobenzo[j]aceanthrylene.
What is the SMILES notation for 3-methyl-1,2-dihydrobenzo[j]aceanthrylene?
The canonical SMILES for 3-methyl-1,2-dihydrobenzo[j]aceanthrylene is Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3.
What is the InChIKey of 3-methyl-1,2-dihydrobenzo[j]aceanthrylene?
The InChIKey is PPQNQXQZIWHJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3.
What are the key properties of 3-methyl-1,2-dihydrobenzo[j]aceanthrylene?
3-methyl-1,2-dihydrobenzo[j]aceanthrylene has a molecular weight of 268.36 g/mol, XLogP of 5.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-dihydrobenzo[j]aceanthrylene is sourced from PubChem (CID 1674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).