1,2-dihydrobenzo[j]aceanthrylene

C20H14 — CID 10176

IUPAC1,2-dihydrobenzo[j]aceanthrylene
SMILESc1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2
InChIInChI=1S/C20H14/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-8,10,12H,9,11H2
InChIKeyKVFJBIQWENJTDM-UHFFFAOYSA-N
MW254.33 g/mol
LogP5.24
Rot. Bonds

About 1,2-dihydrobenzo[j]aceanthrylene

1,2-dihydrobenzo[j]aceanthrylene (PubChem CID 10176) has the molecular formula C20H14 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1,2-dihydrobenzo[j]aceanthrylene.

Molecular Properties

Compound Name1,2-dihydrobenzo[j]aceanthrylene
PubChem CID10176
Molecular FormulaC20H14
Molecular Weight254.33 g/mol
Exact Mass254.11
IUPAC Name1,2-dihydrobenzo[j]aceanthrylene
SMILESc1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2
InChIInChI=1S/C20H14/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-8,10,12H,9,11H2
InChIKeyKVFJBIQWENJTDM-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.33
LogP ≤ 55.24
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 1,2-dihydrobenzo[j]aceanthrylene?
The IUPAC name of 1,2-dihydrobenzo[j]aceanthrylene (CID 10176) is 1,2-dihydrobenzo[j]aceanthrylene.
What is the SMILES notation for 1,2-dihydrobenzo[j]aceanthrylene?
The canonical SMILES for 1,2-dihydrobenzo[j]aceanthrylene is c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2.
What is the InChIKey of 1,2-dihydrobenzo[j]aceanthrylene?
The InChIKey is KVFJBIQWENJTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-8,10,12H,9,11H2.
What are the key properties of 1,2-dihydrobenzo[j]aceanthrylene?
1,2-dihydrobenzo[j]aceanthrylene has a molecular weight of 254.33 g/mol, XLogP of 5.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydrobenzo[j]aceanthrylene is sourced from PubChem (CID 10176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).