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

C106H80N2O2Si2 — CID 155620037

About 1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(4-triphenylsilylphenyl)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-(4-triphenylsilylphenyl)phenyl]pyrene-1,6-diamine (PubChem CID 155620037) has the molecular formula C106H80N2O2Si2 and a molecular weight of 1469.99 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-(4-triphenylsilylphenyl)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-(4-triphenylsilylphenyl)phenyl]pyrene-1,6-diamine
• PubChem CID: 155620037
• Molecular Formula: C106H80N2O2Si2
• Molecular Weight: 1469.99 g/mol
• Exact Mass: 1468.58
• IUPAC Name: 1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(4-triphenylsilylphenyl)phenyl]pyrene-1,6-diamine
• SMILES: CC(C)c1cc(N(c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc3c(c2)oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc(-c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc4)c4ccc5c(c4)oc4ccccc45)c4ccc1c2c34
• InChI: InChI=1S/C106H80N2O2Si2/c1-71(2)97-69-99(107(79-55-61-91-89-39-23-25-41-101(89)109-103(91)67-79)77-51-43-73(44-52-77)75-47-57-87(58-48-75)111(81-27-11-5-12-28-81,82-29-13-6-14-30-82)83-31-15-7-16-32-83)95-66-64-94-98(72(3)4)70-100(96-65-63-93(97)105(95)106(94)96)108(80-56-62-92-90-40-24-26-42-102(90)110-104(92)68-80)78-53-45-74(46-54-78)76-49-59-88(60-50-76)112(84-33-17-8-18-34-84,85-35-19-9-20-36-85)86-37-21-10-22-38-86/h5-72H,1-4H3
• InChIKey: APLQDXOSTJTGNM-UHFFFAOYSA-N
• XLogP: 23.66
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1469.99
LogP ≤ 5	23.66
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-(4-triphenylsilylphenyl)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-(4-triphenylsilylphenyl)phenyl]pyrene-1,6-diamine (CID 155620037) is 1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(4-triphenylsilylphenyl)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-(4-triphenylsilylphenyl)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-(4-triphenylsilylphenyl)phenyl]pyrene-1,6-diamine is CC(C)c1cc(N(c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc3c(c2)oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc(-c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc4)c4ccc5c(c4)oc4ccccc45)c4ccc1c2c34.

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-(4-triphenylsilylphenyl)phenyl]pyrene-1,6-diamine?

The InChIKey is APLQDXOSTJTGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H80N2O2Si2/c1-71(2)97-69-99(107(79-55-61-91-89-39-23-25-41-101(89)109-103(91)67-79)77-51-43-73(44-52-77)75-47-57-87(58-48-75)111(81-27-11-5-12-28-81,82-29-13-6-14-30-82)83-31-15-7-16-32-83)95-66-64-94-98(72(3)4)70-100(96-65-63-93(97)105(95)106(94)96)108(80-56-62-92-90-40-24-26-42-102(90)110-104(92)68-80)78-53-45-74(46-54-78)76-49-59-88(60-50-76)112(84-33-17-8-18-34-84,85-35-19-9-20-36-85)86-37-21-10-22-38-86/h5-72H,1-4H3.

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-(4-triphenylsilylphenyl)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-(4-triphenylsilylphenyl)phenyl]pyrene-1,6-diamine has a molecular weight of 1469.99 g/mol, XLogP of 23.66, 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-(4-triphenylsilylphenyl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 155620037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).