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

C112H92N2O2Si2 — CID 155620055

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

1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[3-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine (PubChem CID 155620055) has the molecular formula C112H92N2O2Si2 and a molecular weight of 1554.15 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[3-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[3-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine
• PubChem CID: 155620055
• Molecular Formula: C112H92N2O2Si2
• Molecular Weight: 1554.15 g/mol
• Exact Mass: 1552.67
• IUPAC Name: 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[3-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine
• SMILES: Cc1ccc([Si](c2ccc(C)cc2)(c2ccc(C)cc2)c2cccc(-c3cccc(N(c4cc(C(C)C)c5ccc6c(N(c7cccc(-c8cccc([Si](c9ccc(C)cc9)(c9ccc(C)cc9)c9ccc(C)cc9)c8)c7)c7cccc8c7oc7ccccc78)cc(C(C)C)c7ccc4c5c76)c4cccc5c4oc4ccccc45)c3)c2)cc1
• InChI: InChI=1S/C112H92N2O2Si2/c1-71(2)101-69-105(113(103-33-19-31-97-93-29-11-13-35-107(93)115-111(97)103)83-25-15-21-79(65-83)81-23-17-27-91(67-81)117(85-49-37-73(5)38-50-85,86-51-39-74(6)40-52-86)87-53-41-75(7)42-54-87)99-64-62-96-102(72(3)4)70-106(100-63-61-95(101)109(99)110(96)100)114(104-34-20-32-98-94-30-12-14-36-108(94)116-112(98)104)84-26-16-22-80(66-84)82-24-18-28-92(68-82)118(88-55-43-76(8)44-56-88,89-57-45-77(9)46-58-89)90-59-47-78(10)48-60-90/h11-72H,1-10H3
• InChIKey: SECOCDOOFDTMEA-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-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[3-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[3-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine (CID 155620055) is 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[3-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[3-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine is Cc1ccc([Si](c2ccc(C)cc2)(c2ccc(C)cc2)c2cccc(-c3cccc(N(c4cc(C(C)C)c5ccc6c(N(c7cccc(-c8cccc([Si](c9ccc(C)cc9)(c9ccc(C)cc9)c9ccc(C)cc9)c8)c7)c7cccc8c7oc7ccccc78)cc(C(C)C)c7ccc4c5c76)c4cccc5c4oc4ccccc45)c3)c2)cc1.

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

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

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

1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[3-[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-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[3-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 155620055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).