1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine

C112H92N2O2Si2 — CID 155620114

About 1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine (PubChem CID 155620114) has the molecular formula C112H92N2O2Si2 and a molecular weight of 1554.15 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine
• PubChem CID: 155620114
• Molecular Formula: C112H92N2O2Si2
• Molecular Weight: 1554.15 g/mol
• Exact Mass: 1552.67
• IUPAC Name: 1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine
• SMILES: Cc1ccc([Si](c2ccc(C)cc2)(c2ccc(C)cc2)c2cccc(-c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4cc(C(C)C)c5ccc6c(N(c7ccc(-c8cccc([Si](c9ccc(C)cc9)(c9ccc(C)cc9)c9ccc(C)cc9)c8)cc7)c7ccc8c(c7)oc7ccccc78)cc(C(C)C)c7ccc4c5c76)cc3)c2)cc1
• InChI: InChI=1S/C112H92N2O2Si2/c1-71(2)103-69-105(113(85-45-59-97-95-21-11-13-23-107(95)115-109(97)67-85)83-41-37-79(38-42-83)81-17-15-19-93(65-81)117(87-47-25-73(5)26-48-87,88-49-27-74(6)28-50-88)89-51-29-75(7)30-52-89)101-64-62-100-104(72(3)4)70-106(102-63-61-99(103)111(101)112(100)102)114(86-46-60-98-96-22-12-14-24-108(96)116-110(98)68-86)84-43-39-80(40-44-84)82-18-16-20-94(66-82)118(90-53-31-76(8)32-54-90,91-55-33-77(9)34-56-91)92-57-35-78(10)36-58-92/h11-72H,1-10H3
• InChIKey: CDMOZWMKYMQIDZ-UHFFFAOYSA-N
• XLogP: 25.51
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1554.15
LogP ≤ 5	25.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine (CID 155620114) is 1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine is Cc1ccc([Si](c2ccc(C)cc2)(c2ccc(C)cc2)c2cccc(-c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4cc(C(C)C)c5ccc6c(N(c7ccc(-c8cccc([Si](c9ccc(C)cc9)(c9ccc(C)cc9)c9ccc(C)cc9)c8)cc7)c7ccc8c(c7)oc7ccccc78)cc(C(C)C)c7ccc4c5c76)cc3)c2)cc1.

What is the InChIKey of 1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine?

The InChIKey is CDMOZWMKYMQIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H92N2O2Si2/c1-71(2)103-69-105(113(85-45-59-97-95-21-11-13-23-107(95)115-109(97)67-85)83-41-37-79(38-42-83)81-17-15-19-93(65-81)117(87-47-25-73(5)26-48-87,88-49-27-74(6)28-50-88)89-51-29-75(7)30-52-89)101-64-62-100-104(72(3)4)70-106(102-63-61-99(103)111(101)112(100)102)114(86-46-60-98-96-22-12-14-24-108(96)116-110(98)68-86)84-43-39-80(40-44-84)82-18-16-20-94(66-82)118(90-53-31-76(8)32-54-90,91-55-33-77(9)34-56-91)92-57-35-78(10)36-58-92/h11-72H,1-10H3.

What are the key properties of 1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine?

1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine has a molecular weight of 1554.15 g/mol, XLogP of 25.51, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 155620114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).