1-N,6-N-bis(4-cyclobutylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)-3,8-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine

C72H76N2Si2 — CID 58322740

About 1-N,6-N-bis(4-cyclobutylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)-3,8-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(4-cyclobutylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)-3,8-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (PubChem CID 58322740) has the molecular formula C72H76N2Si2 and a molecular weight of 1025.59 g/mol. Its IUPAC name is 1-N,6-N-bis(4-cyclobutylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)-3,8-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(4-cyclobutylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)-3,8-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• PubChem CID: 58322740
• Molecular Formula: C72H76N2Si2
• Molecular Weight: 1025.59 g/mol
• Exact Mass: 1024.55
• IUPAC Name: 1-N,6-N-bis(4-cyclobutylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)-3,8-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• SMILES: CC(C)c1ccc(N(c2ccc(C3CCC3)cc2)c2cc(-c3ccc([Si](C)(C)C)cc3)c3ccc4c(N(c5ccc(C(C)C)cc5)c5ccc(C6CCC6)cc5)cc(-c5ccc([Si](C)(C)C)cc5)c5ccc2c3c54)cc1
• InChI: InChI=1S/C72H76N2Si2/c1-47(2)49-17-29-57(30-18-49)73(59-33-21-53(22-34-59)51-13-11-14-51)69-45-67(55-25-37-61(38-26-55)75(5,6)7)63-42-44-66-70(46-68(64-41-43-65(69)71(63)72(64)66)56-27-39-62(40-28-56)76(8,9)10)74(58-31-19-50(20-32-58)48(3)4)60-35-23-54(24-36-60)52-15-12-16-52/h17-48,51-52H,11-16H2,1-10H3
• InChIKey: JPRGAKLKQBTDDK-UHFFFAOYSA-N
• XLogP: 20.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.59
LogP ≤ 5	20.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 1-N,6-N-bis(4-cyclobutylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)-3,8-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(4-cyclobutylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)-3,8-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (CID 58322740) is 1-N,6-N-bis(4-cyclobutylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)-3,8-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(4-cyclobutylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)-3,8-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(4-cyclobutylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)-3,8-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is CC(C)c1ccc(N(c2ccc(C3CCC3)cc2)c2cc(-c3ccc([Si](C)(C)C)cc3)c3ccc4c(N(c5ccc(C(C)C)cc5)c5ccc(C6CCC6)cc5)cc(-c5ccc([Si](C)(C)C)cc5)c5ccc2c3c54)cc1.

What is the InChIKey of 1-N,6-N-bis(4-cyclobutylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)-3,8-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The InChIKey is JPRGAKLKQBTDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76N2Si2/c1-47(2)49-17-29-57(30-18-49)73(59-33-21-53(22-34-59)51-13-11-14-51)69-45-67(55-25-37-61(38-26-55)75(5,6)7)63-42-44-66-70(46-68(64-41-43-65(69)71(63)72(64)66)56-27-39-62(40-28-56)76(8,9)10)74(58-31-19-50(20-32-58)48(3)4)60-35-23-54(24-36-60)52-15-12-16-52/h17-48,51-52H,11-16H2,1-10H3.

What are the key properties of 1-N,6-N-bis(4-cyclobutylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)-3,8-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

1-N,6-N-bis(4-cyclobutylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)-3,8-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine has a molecular weight of 1025.59 g/mol, XLogP of 20.73, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(4-cyclobutylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)-3,8-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).