4,11,15,22-tetraheptylhexacyclo[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

C52H70 — CID 132822294

About 4,11,15,22-tetraheptylhexacyclo[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-tetraheptylhexacyclo[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 132822294) has the molecular formula C52H70 and a molecular weight of 695.13 g/mol. Its IUPAC name is 4,11,15,22-tetraheptylhexacyclo[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-tetraheptylhexacyclo[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: 132822294
• Molecular Formula: C52H70
• Molecular Weight: 695.13 g/mol
• Exact Mass: 694.55
• IUPAC Name: 4,11,15,22-tetraheptylhexacyclo[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: CCCCCCCc1ccc2c(c1)c1c(CCCCCCC)ccc3c4ccc(CCCCCCC)cc4c4c(CCCCCCC)ccc2c4c31
• InChI: InChI=1S/C52H70/c1-5-9-13-17-21-25-39-29-33-43-45-35-32-42(28-24-20-16-12-8-4)50-48-38-40(26-22-18-14-10-6-2)30-34-44(48)46-36-31-41(27-23-19-15-11-7-3)49(47(43)37-39)51(46)52(45)50/h29-38H,5-28H2,1-4H3
• InChIKey: VCXYALZQOQJVBA-UHFFFAOYSA-N
• XLogP: 16.94
• TPSA: 0.00 Ų
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.13
LogP ≤ 5	16.94
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-tetraheptylhexacyclo[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-tetraheptylhexacyclo[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 132822294) is 4,11,15,22-tetraheptylhexacyclo[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-tetraheptylhexacyclo[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-tetraheptylhexacyclo[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 CCCCCCCc1ccc2c(c1)c1c(CCCCCCC)ccc3c4ccc(CCCCCCC)cc4c4c(CCCCCCC)ccc2c4c31.

What is the InChIKey of 4,11,15,22-tetraheptylhexacyclo[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 VCXYALZQOQJVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70/c1-5-9-13-17-21-25-39-29-33-43-45-35-32-42(28-24-20-16-12-8-4)50-48-38-40(26-22-18-14-10-6-2)30-34-44(48)46-36-31-41(27-23-19-15-11-7-3)49(47(43)37-39)51(46)52(45)50/h29-38H,5-28H2,1-4H3.

What are the key properties of 4,11,15,22-tetraheptylhexacyclo[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-tetraheptylhexacyclo[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 695.13 g/mol, XLogP of 16.94, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,15,22-tetraheptylhexacyclo[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 132822294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).