1H-cyclopenta[b]triphenylene

C21H14 — CID 87358942

IUPAC1H-cyclopenta[b]triphenylene
SMILESC1=CCc2c(c3ccccc3c3cc4c(cc23)C=CC=4)=C1
InChIInChI=1S/C21H14/c1-3-10-18-16(8-1)17-9-2-4-11-19(17)21-13-15-7-5-6-14(15)12-20(18)21/h1-10,12-13H,11H2
InChIKeyITGCNAOWSQFOTE-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.69
Rot. Bonds

About 1H-cyclopenta[b]triphenylene

1H-cyclopenta[b]triphenylene (PubChem CID 87358942) has the molecular formula C21H14 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1H-cyclopenta[b]triphenylene.

Molecular Properties

Compound Name1H-cyclopenta[b]triphenylene
PubChem CID87358942
Molecular FormulaC21H14
Molecular Weight266.34 g/mol
Exact Mass266.11
IUPAC Name1H-cyclopenta[b]triphenylene
SMILESC1=CCc2c(c3ccccc3c3cc4c(cc23)C=CC=4)=C1
InChIInChI=1S/C21H14/c1-3-10-18-16(8-1)17-9-2-4-11-19(17)21-13-15-7-5-6-14(15)12-20(18)21/h1-10,12-13H,11H2
InChIKeyITGCNAOWSQFOTE-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.69
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 1H-cyclopenta[b]triphenylene?
The IUPAC name of 1H-cyclopenta[b]triphenylene (CID 87358942) is 1H-cyclopenta[b]triphenylene.
What is the SMILES notation for 1H-cyclopenta[b]triphenylene?
The canonical SMILES for 1H-cyclopenta[b]triphenylene is C1=CCc2c(c3ccccc3c3cc4c(cc23)C=CC=4)=C1.
What is the InChIKey of 1H-cyclopenta[b]triphenylene?
The InChIKey is ITGCNAOWSQFOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14/c1-3-10-18-16(8-1)17-9-2-4-11-19(17)21-13-15-7-5-6-14(15)12-20(18)21/h1-10,12-13H,11H2.
What are the key properties of 1H-cyclopenta[b]triphenylene?
1H-cyclopenta[b]triphenylene has a molecular weight of 266.34 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-cyclopenta[b]triphenylene is sourced from PubChem (CID 87358942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).