18-butylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene

C25H22 — CID 160893288

About 18-butylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene

18-butylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene (PubChem CID 160893288) has the molecular formula C25H22 and a molecular weight of 322.45 g/mol. Its IUPAC name is 18-butylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 18-butylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene
• PubChem CID: 160893288
• Molecular Formula: C25H22
• Molecular Weight: 322.45 g/mol
• Exact Mass: 322.17
• IUPAC Name: 18-butylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene
• SMILES: CCCCc1ccc2cc3ccc4c5c(ccc4c3cc2c1)CC=C5
• InChI: InChI=1S/C25H22/c1-2-3-5-17-8-9-19-15-20-11-13-23-22-7-4-6-18(22)10-12-24(23)25(20)16-21(19)14-17/h4,7-16H,2-3,5-6H2,1H3
• InChIKey: PRJVZULRAGMNSI-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	322.45
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-butylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene?

The IUPAC name of 18-butylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene (CID 160893288) is 18-butylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene.

What is the SMILES notation for 18-butylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene?

The canonical SMILES for 18-butylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene is CCCCc1ccc2cc3ccc4c5c(ccc4c3cc2c1)CC=C5.

What is the InChIKey of 18-butylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene?

The InChIKey is PRJVZULRAGMNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22/c1-2-3-5-17-8-9-19-15-20-11-13-23-22-7-4-6-18(22)10-12-24(23)25(20)16-21(19)14-17/h4,7-16H,2-3,5-6H2,1H3.

What are the key properties of 18-butylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene?

18-butylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene has a molecular weight of 322.45 g/mol, XLogP of 7.06, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 18-butylpentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene is sourced from PubChem (CID 160893288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).