4H-Cyclopenta(def)chrysene

C19H12 — CID 67458

IUPACpentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1,3,5,7,9(18),10,12(17),13,15-nonaene
SMILESC1C2=CC=CC3=C2C4=C(C=C3)C5=CC=CC=C5C=C41
InChIInChI=1S/C19H12/c1-2-7-16-13(4-1)10-15-11-14-6-3-5-12-8-9-17(16)19(15)18(12)14/h1-10H,11H2
InChIKeyGTDQLJVKXFXBMM-UHFFFAOYSA-N
MW240.30 g/mol
LogP5.70
Rot. Bonds

About 4H-Cyclopenta(def)chrysene

4H-Cyclopenta(def)chrysene (PubChem CID 67458) has the molecular formula C19H12 and a molecular weight of 240.30 g/mol. Its IUPAC name is pentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1,3,5,7,9(18),10,12(17),13,15-nonaene.

Molecular Properties

Compound Name4H-Cyclopenta(def)chrysene
PubChem CID67458
Molecular FormulaC19H12
Molecular Weight240.30 g/mol
Exact Mass240.09
IUPAC Namepentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1,3,5,7,9(18),10,12(17),13,15-nonaene
SMILESC1C2=CC=CC3=C2C4=C(C=C3)C5=CC=CC=C5C=C41
InChIInChI=1S/C19H12/c1-2-7-16-13(4-1)10-15-11-14-6-3-5-12-8-9-17(16)19(15)18(12)14/h1-10H,11H2
InChIKeyGTDQLJVKXFXBMM-UHFFFAOYSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity359

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.30
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4H-Cyclopenta(def)chrysene?
The IUPAC name of 4H-Cyclopenta(def)chrysene (CID 67458) is pentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1,3,5,7,9(18),10,12(17),13,15-nonaene.
What is the SMILES notation for 4H-Cyclopenta(def)chrysene?
The canonical SMILES for 4H-Cyclopenta(def)chrysene is C1C2=CC=CC3=C2C4=C(C=C3)C5=CC=CC=C5C=C41.
What is the InChIKey of 4H-Cyclopenta(def)chrysene?
The InChIKey is GTDQLJVKXFXBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12/c1-2-7-16-13(4-1)10-15-11-14-6-3-5-12-8-9-17(16)19(15)18(12)14/h1-10H,11H2.
What are the key properties of 4H-Cyclopenta(def)chrysene?
4H-Cyclopenta(def)chrysene has a molecular weight of 240.30 g/mol, XLogP of 5.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-Cyclopenta(def)chrysene is sourced from PubChem (CID 67458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).