1,3,6,8-tetrakis[4-(1,2,2-triphenylethenyl)phenyl]-4,5-dihydropyrene

C120H84 — CID 123589132

About 1,3,6,8-tetrakis[4-(1,2,2-triphenylethenyl)phenyl]-4,5-dihydropyrene

1,3,6,8-tetrakis[4-(1,2,2-triphenylethenyl)phenyl]-4,5-dihydropyrene (PubChem CID 123589132) has the molecular formula C120H84 and a molecular weight of 1525.99 g/mol. Its IUPAC name is 1,3,6,8-tetrakis[4-(1,2,2-triphenylethenyl)phenyl]-4,5-dihydropyrene.

Molecular Properties

• Compound Name: 1,3,6,8-tetrakis[4-(1,2,2-triphenylethenyl)phenyl]-4,5-dihydropyrene
• PubChem CID: 123589132
• Molecular Formula: C120H84
• Molecular Weight: 1525.99 g/mol
• Exact Mass: 1524.66
• IUPAC Name: 1,3,6,8-tetrakis[4-(1,2,2-triphenylethenyl)phenyl]-4,5-dihydropyrene
• SMILES: c1ccc(C(=C(c2ccccc2)c2ccc(-c3cc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)c4ccc5c(-c6ccc(C(=C(c7ccccc7)c7ccccc7)c7ccccc7)cc6)cc(-c6ccc(C(=C(c7ccccc7)c7ccccc7)c7ccccc7)cc6)c6c5c4c3CC6)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C120H84/c1-13-37-87(38-14-1)111(88-39-15-2-16-40-88)115(95-53-29-9-30-54-95)99-69-61-83(62-70-99)107-81-108(84-63-71-100(72-64-84)116(96-55-31-10-32-56-96)112(89-41-17-3-18-42-89)90-43-19-4-20-44-90)104-79-80-106-110(86-67-75-102(76-68-86)118(98-59-35-12-36-60-98)114(93-49-25-7-26-50-93)94-51-27-8-28-52-94)82-109(105-78-77-103(107)119(104)120(105)106)85-65-73-101(74-66-85)117(97-57-33-11-34-58-97)113(91-45-21-5-22-46-91)92-47-23-6-24-48-92/h1-78,81-82H,79-80H2
• InChIKey: BIIBMOAUXJGTCZ-UHFFFAOYSA-N
• XLogP: 30.79
• TPSA: 0.00 Ų
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1525.99
LogP ≤ 5	30.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetrakis[4-(1,2,2-triphenylethenyl)phenyl]-4,5-dihydropyrene?

The IUPAC name of 1,3,6,8-tetrakis[4-(1,2,2-triphenylethenyl)phenyl]-4,5-dihydropyrene (CID 123589132) is 1,3,6,8-tetrakis[4-(1,2,2-triphenylethenyl)phenyl]-4,5-dihydropyrene.

What is the SMILES notation for 1,3,6,8-tetrakis[4-(1,2,2-triphenylethenyl)phenyl]-4,5-dihydropyrene?

The canonical SMILES for 1,3,6,8-tetrakis[4-(1,2,2-triphenylethenyl)phenyl]-4,5-dihydropyrene is c1ccc(C(=C(c2ccccc2)c2ccc(-c3cc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)c4ccc5c(-c6ccc(C(=C(c7ccccc7)c7ccccc7)c7ccccc7)cc6)cc(-c6ccc(C(=C(c7ccccc7)c7ccccc7)c7ccccc7)cc6)c6c5c4c3CC6)cc2)c2ccccc2)cc1.

What is the InChIKey of 1,3,6,8-tetrakis[4-(1,2,2-triphenylethenyl)phenyl]-4,5-dihydropyrene?

The InChIKey is BIIBMOAUXJGTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H84/c1-13-37-87(38-14-1)111(88-39-15-2-16-40-88)115(95-53-29-9-30-54-95)99-69-61-83(62-70-99)107-81-108(84-63-71-100(72-64-84)116(96-55-31-10-32-56-96)112(89-41-17-3-18-42-89)90-43-19-4-20-44-90)104-79-80-106-110(86-67-75-102(76-68-86)118(98-59-35-12-36-60-98)114(93-49-25-7-26-50-93)94-51-27-8-28-52-94)82-109(105-78-77-103(107)119(104)120(105)106)85-65-73-101(74-66-85)117(97-57-33-11-34-58-97)113(91-45-21-5-22-46-91)92-47-23-6-24-48-92/h1-78,81-82H,79-80H2.

What are the key properties of 1,3,6,8-tetrakis[4-(1,2,2-triphenylethenyl)phenyl]-4,5-dihydropyrene?

1,3,6,8-tetrakis[4-(1,2,2-triphenylethenyl)phenyl]-4,5-dihydropyrene has a molecular weight of 1525.99 g/mol, XLogP of 30.79, 20 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-(1,2,2-triphenylethenyl)phenyl]-4,5-dihydropyrene is sourced from PubChem (CID 123589132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).