1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine

C68H72N2Si2 — CID 58383913

About 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (PubChem CID 58383913) has the molecular formula C68H72N2Si2 and a molecular weight of 973.51 g/mol. Its IUPAC name is 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• PubChem CID: 58383913
• Molecular Formula: C68H72N2Si2
• Molecular Weight: 973.51 g/mol
• Exact Mass: 972.52
• IUPAC Name: 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• SMILES: Cc1ccc(-c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc([Si](C)(C)C)cc3)c3ccc4c(-c5ccc(C)cc5)cc(N(c5ccc(C(C)(C)C)cc5)c5ccc([Si](C)(C)C)cc5)c5ccc2c3c45)cc1
• InChI: InChI=1S/C68H72N2Si2/c1-45-15-19-47(20-16-45)61-43-63(69(51-27-23-49(24-28-51)67(3,4)5)53-31-35-55(36-32-53)71(9,10)11)59-42-40-58-62(48-21-17-46(2)18-22-48)44-64(60-41-39-57(61)65(59)66(58)60)70(52-29-25-50(26-30-52)68(6,7)8)54-33-37-56(38-34-54)72(12,13)14/h15-44H,1-14H3
• InChIKey: KJVKUQAYXWLARM-UHFFFAOYSA-N
• XLogP: 19.16
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.51
LogP ≤ 5	19.16
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-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (CID 58383913) is 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is Cc1ccc(-c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc([Si](C)(C)C)cc3)c3ccc4c(-c5ccc(C)cc5)cc(N(c5ccc(C(C)(C)C)cc5)c5ccc([Si](C)(C)C)cc5)c5ccc2c3c45)cc1.

What is the InChIKey of 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The InChIKey is KJVKUQAYXWLARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H72N2Si2/c1-45-15-19-47(20-16-45)61-43-63(69(51-27-23-49(24-28-51)67(3,4)5)53-31-35-55(36-32-53)71(9,10)11)59-42-40-58-62(48-21-17-46(2)18-22-48)44-64(60-41-39-57(61)65(59)66(58)60)70(52-29-25-50(26-30-52)68(6,7)8)54-33-37-56(38-34-54)72(12,13)14/h15-44H,1-14H3.

What are the key properties of 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine has a molecular weight of 973.51 g/mol, XLogP of 19.16, 10 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-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58383913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).