7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine

C64H64N2Si2 — CID 140793577

About 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine

7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine (PubChem CID 140793577) has the molecular formula C64H64N2Si2 and a molecular weight of 917.40 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine.

Molecular Properties

• Compound Name: 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine
• PubChem CID: 140793577
• Molecular Formula: C64H64N2Si2
• Molecular Weight: 917.40 g/mol
• Exact Mass: 916.46
• IUPAC Name: 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine
• SMILES: Cc1ccc(-c2ccccc2)cc1N(c1cccc([Si](C)(C)C)c1)c1cc(N(c2cccc([Si](C)(C)C)c2)c2cc(-c3ccccc3)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
• InChI: InChI=1S/C64H64N2Si2/c1-43-28-30-47(45-20-14-12-15-21-45)38-58(43)65(52-24-18-26-54(40-52)67(6,7)8)60-42-61(57-35-33-50-37-51(64(3,4)5)36-49-32-34-56(60)63(57)62(49)50)66(53-25-19-27-55(41-53)68(9,10)11)59-39-48(31-29-44(59)2)46-22-16-13-17-23-46/h12-42H,1-11H3
• InChIKey: IHCTXKJJXCYODG-UHFFFAOYSA-N
• XLogP: 17.86
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.40
LogP ≤ 5	17.86
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 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine?

The IUPAC name of 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine (CID 140793577) is 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine.

What is the SMILES notation for 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine?

The canonical SMILES for 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine is Cc1ccc(-c2ccccc2)cc1N(c1cccc([Si](C)(C)C)c1)c1cc(N(c2cccc([Si](C)(C)C)c2)c2cc(-c3ccccc3)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.

What is the InChIKey of 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine?

The InChIKey is IHCTXKJJXCYODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64N2Si2/c1-43-28-30-47(45-20-14-12-15-21-45)38-58(43)65(52-24-18-26-54(40-52)67(6,7)8)60-42-61(57-35-33-50-37-51(64(3,4)5)36-49-32-34-56(60)63(57)62(49)50)66(53-25-19-27-55(41-53)68(9,10)11)59-39-48(31-29-44(59)2)46-22-16-13-17-23-46/h12-42H,1-11H3.

What are the key properties of 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine?

7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine has a molecular weight of 917.40 g/mol, XLogP of 17.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 140793577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).