1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene

C92H98 — CID 102042747

About 1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene

1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene (PubChem CID 102042747) has the molecular formula C92H98 and a molecular weight of 1203.80 g/mol. Its IUPAC name is 1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene.

Molecular Properties

• Compound Name: 1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene
• PubChem CID: 102042747
• Molecular Formula: C92H98
• Molecular Weight: 1203.80 g/mol
• Exact Mass: 1202.77
• IUPAC Name: 1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene
• SMILES: CCCCCCCc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(CCCCCCC)cc5)cc4)c4ccc5c(-c6ccc(-c7ccc(CCCCCCC)cc7)cc6)cc(-c6ccc(-c7ccc(CCCCCCC)cc7)cc6)c6ccc3c4c65)cc2)cc1
• InChI: InChI=1S/C92H98/c1-5-9-13-17-21-25-67-29-37-71(38-30-67)75-45-53-79(54-46-75)87-65-88(80-55-47-76(48-56-80)72-39-31-68(32-40-72)26-22-18-14-10-6-2)84-63-64-86-90(82-59-51-78(52-60-82)74-43-35-70(36-44-74)28-24-20-16-12-8-4)66-89(85-62-61-83(87)91(84)92(85)86)81-57-49-77(50-58-81)73-41-33-69(34-42-73)27-23-19-15-11-7-3/h29-66H,5-28H2,1-4H3
• InChIKey: LPAMTRZFTGZZIQ-UHFFFAOYSA-N
• XLogP: 27.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 32
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1203.80
LogP ≤ 5	27.97
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene?

The IUPAC name of 1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene (CID 102042747) is 1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene.

What is the SMILES notation for 1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene?

The canonical SMILES for 1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene is CCCCCCCc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(CCCCCCC)cc5)cc4)c4ccc5c(-c6ccc(-c7ccc(CCCCCCC)cc7)cc6)cc(-c6ccc(-c7ccc(CCCCCCC)cc7)cc6)c6ccc3c4c65)cc2)cc1.

What is the InChIKey of 1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene?

The InChIKey is LPAMTRZFTGZZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H98/c1-5-9-13-17-21-25-67-29-37-71(38-30-67)75-45-53-79(54-46-75)87-65-88(80-55-47-76(48-56-80)72-39-31-68(32-40-72)26-22-18-14-10-6-2)84-63-64-86-90(82-59-51-78(52-60-82)74-43-35-70(36-44-74)28-24-20-16-12-8-4)66-89(85-62-61-83(87)91(84)92(85)86)81-57-49-77(50-58-81)73-41-33-69(34-42-73)27-23-19-15-11-7-3/h29-66H,5-28H2,1-4H3.

What are the key properties of 1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene?

1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene has a molecular weight of 1203.80 g/mol, XLogP of 27.97, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene is sourced from PubChem (CID 102042747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).