4,11,15,22-tetrapentylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene

C44H54 — CID 132822295

About 4,11,15,22-tetrapentylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene

4,11,15,22-tetrapentylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene (PubChem CID 132822295) has the molecular formula C44H54 and a molecular weight of 582.92 g/mol. Its IUPAC name is 4,11,15,22-tetrapentylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene.

Molecular Properties

• Compound Name: 4,11,15,22-tetrapentylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene
• PubChem CID: 132822295
• Molecular Formula: C44H54
• Molecular Weight: 582.92 g/mol
• Exact Mass: 582.42
• IUPAC Name: 4,11,15,22-tetrapentylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene
• SMILES: CCCCCc1ccc2c(c1)c1c(CCCCC)ccc3c4ccc(CCCCC)cc4c4c(CCCCC)ccc2c4c31
• InChI: InChI=1S/C44H54/c1-5-9-13-17-31-21-25-35-37-27-24-34(20-16-12-8-4)42-40-30-32(18-14-10-6-2)22-26-36(40)38-28-23-33(19-15-11-7-3)41(39(35)29-31)43(38)44(37)42/h21-30H,5-20H2,1-4H3
• InChIKey: FJJSMWYCQIKUJP-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 0.00 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.92
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4,11,15,22-tetrapentylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene?

The IUPAC name of 4,11,15,22-tetrapentylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene (CID 132822295) is 4,11,15,22-tetrapentylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene.

What is the SMILES notation for 4,11,15,22-tetrapentylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene?

The canonical SMILES for 4,11,15,22-tetrapentylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene is CCCCCc1ccc2c(c1)c1c(CCCCC)ccc3c4ccc(CCCCC)cc4c4c(CCCCC)ccc2c4c31.

What is the InChIKey of 4,11,15,22-tetrapentylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene?

The InChIKey is FJJSMWYCQIKUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54/c1-5-9-13-17-31-21-25-35-37-27-24-34(20-16-12-8-4)42-40-30-32(18-14-10-6-2)22-26-36(40)38-28-23-33(19-15-11-7-3)41(39(35)29-31)43(38)44(37)42/h21-30H,5-20H2,1-4H3.

What are the key properties of 4,11,15,22-tetrapentylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene?

4,11,15,22-tetrapentylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene has a molecular weight of 582.92 g/mol, XLogP of 13.82, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,15,22-tetrapentylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene is sourced from PubChem (CID 132822295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).