1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene

C120H122 — CID 102054332

About 1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene

1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene (PubChem CID 102054332) has the molecular formula C120H122 and a molecular weight of 1564.30 g/mol. Its IUPAC name is 1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene.

Molecular Properties

• Compound Name: 1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene
• PubChem CID: 102054332
• Molecular Formula: C120H122
• Molecular Weight: 1564.30 g/mol
• Exact Mass: 1562.95
• IUPAC Name: 1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene
• SMILES: CCCCC(CC)Cc1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7ccc(CC(CC)CCCC)cc7)cc6)cc5)c5ccc6c(-c7ccc(-c8ccc(-c9ccc(CC(CC)CCCC)cc9)cc8)cc7)cc(-c7ccc(-c8ccc(-c9ccc(CC(CC)CCCC)cc9)cc8)cc7)c7ccc4c5c76)cc3)cc2)cc1
• InChI: InChI=1S/C120H122/c1-9-17-21-83(13-5)77-87-25-33-91(34-26-87)95-41-49-99(50-42-95)103-57-65-107(66-58-103)115-81-116(108-67-59-104(60-68-108)100-51-43-96(44-52-100)92-35-27-88(28-36-92)78-84(14-6)22-18-10-2)112-75-76-114-118(110-71-63-106(64-72-110)102-55-47-98(48-56-102)94-39-31-90(32-40-94)80-86(16-8)24-20-12-4)82-117(113-74-73-111(115)119(112)120(113)114)109-69-61-105(62-70-109)101-53-45-97(46-54-101)93-37-29-89(30-38-93)79-85(15-7)23-19-11-3/h25-76,81-86H,9-24,77-80H2,1-8H3
• InChIKey: IGSUGKMUGLXTQN-UHFFFAOYSA-N
• XLogP: 35.62
• TPSA: 0.00 Ų
• Rotatable Bonds: 36
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1564.30
LogP ≤ 5	35.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene?

The IUPAC name of 1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene (CID 102054332) is 1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene.

What is the SMILES notation for 1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene?

The canonical SMILES for 1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene is CCCCC(CC)Cc1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7ccc(CC(CC)CCCC)cc7)cc6)cc5)c5ccc6c(-c7ccc(-c8ccc(-c9ccc(CC(CC)CCCC)cc9)cc8)cc7)cc(-c7ccc(-c8ccc(-c9ccc(CC(CC)CCCC)cc9)cc8)cc7)c7ccc4c5c76)cc3)cc2)cc1.

What is the InChIKey of 1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene?

The InChIKey is IGSUGKMUGLXTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H122/c1-9-17-21-83(13-5)77-87-25-33-91(34-26-87)95-41-49-99(50-42-95)103-57-65-107(66-58-103)115-81-116(108-67-59-104(60-68-108)100-51-43-96(44-52-100)92-35-27-88(28-36-92)78-84(14-6)22-18-10-2)112-75-76-114-118(110-71-63-106(64-72-110)102-55-47-98(48-56-102)94-39-31-90(32-40-94)80-86(16-8)24-20-12-4)82-117(113-74-73-111(115)119(112)120(113)114)109-69-61-105(62-70-109)101-53-45-97(46-54-101)93-37-29-89(30-38-93)79-85(15-7)23-19-11-3/h25-76,81-86H,9-24,77-80H2,1-8H3.

What are the key properties of 1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene?

1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene has a molecular weight of 1564.30 g/mol, XLogP of 35.62, 36 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-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene is sourced from PubChem (CID 102054332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).