6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine

C64H60N2OSSi2 — CID 171595842

About 6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine

6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (PubChem CID 171595842) has the molecular formula C64H60N2OSSi2 and a molecular weight of 961.44 g/mol. Its IUPAC name is 6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• PubChem CID: 171595842
• Molecular Formula: C64H60N2OSSi2
• Molecular Weight: 961.44 g/mol
• Exact Mass: 960.40
• IUPAC Name: 6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• SMILES: CC(C)c1cc(N(c2ccc([Si](C)(C)C)cc2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc([Si](C)(C)C)cc4)c4cccc5c4sc4ccccc45)c4ccc1c2c34
• InChI: InChI=1S/C64H60N2OSSi2/c1-39(2)53-37-57(65(41-25-29-43(30-26-41)69(5,6)7)55-21-15-19-49-45-17-11-13-23-59(45)67-63(49)55)51-35-33-48-54(40(3)4)38-58(52-36-34-47(53)61(51)62(48)52)66(42-27-31-44(32-28-42)70(8,9)10)56-22-16-20-50-46-18-12-14-24-60(46)68-64(50)56/h11-40H,1-10H3
• InChIKey: FQAORMVZSKKJOW-UHFFFAOYSA-N
• XLogP: 19.13
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.44
LogP ≤ 5	19.13
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'}

Frequently Asked Questions

What is the IUPAC name of 6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The IUPAC name of 6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (CID 171595842) is 6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is CC(C)c1cc(N(c2ccc([Si](C)(C)C)cc2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc([Si](C)(C)C)cc4)c4cccc5c4sc4ccccc45)c4ccc1c2c34.

What is the InChIKey of 6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The InChIKey is FQAORMVZSKKJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60N2OSSi2/c1-39(2)53-37-57(65(41-25-29-43(30-26-41)69(5,6)7)55-21-15-19-49-45-17-11-13-23-59(45)67-63(49)55)51-35-33-48-54(40(3)4)38-58(52-36-34-47(53)61(51)62(48)52)66(42-27-31-44(32-28-42)70(8,9)10)56-22-16-20-50-46-18-12-14-24-60(46)68-64(50)56/h11-40H,1-10H3.

What are the key properties of 6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine has a molecular weight of 961.44 g/mol, XLogP of 19.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 171595842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).