3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine

C64H80N2Si4 — CID 58383868

About 3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine

3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine (PubChem CID 58383868) has the molecular formula C64H80N2Si4 and a molecular weight of 989.70 g/mol. Its IUPAC name is 3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• PubChem CID: 58383868
• Molecular Formula: C64H80N2Si4
• Molecular Weight: 989.70 g/mol
• Exact Mass: 988.54
• IUPAC Name: 3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• SMILES: C[Si](C)(C)c1ccc(N(c2ccc([Si](C)(C)C)cc2)c2cc(C3CCCCC3)c3ccc4c(N(c5ccc([Si](C)(C)C)cc5)c5ccc([Si](C)(C)C)cc5)cc(C5CCCCC5)c5ccc2c3c54)cc1
• InChI: InChI=1S/C64H80N2Si4/c1-67(2,3)51-31-23-47(24-32-51)65(48-25-33-52(34-26-48)68(4,5)6)61-43-59(45-19-15-13-16-20-45)55-40-42-58-62(44-60(46-21-17-14-18-22-46)56-39-41-57(61)63(55)64(56)58)66(49-27-35-53(36-28-49)69(7,8)9)50-29-37-54(38-30-50)70(10,11)12/h23-46H,13-22H2,1-12H3
• InChIKey: BCACBGAQLVCODA-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.70
LogP ≤ 5	17.80
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 3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The IUPAC name of 3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine (CID 58383868) is 3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine is C[Si](C)(C)c1ccc(N(c2ccc([Si](C)(C)C)cc2)c2cc(C3CCCCC3)c3ccc4c(N(c5ccc([Si](C)(C)C)cc5)c5ccc([Si](C)(C)C)cc5)cc(C5CCCCC5)c5ccc2c3c54)cc1.

What is the InChIKey of 3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The InChIKey is BCACBGAQLVCODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H80N2Si4/c1-67(2,3)51-31-23-47(24-32-51)65(48-25-33-52(34-26-48)68(4,5)6)61-43-59(45-19-15-13-16-20-45)55-40-42-58-62(44-60(46-21-17-14-18-22-46)56-39-41-57(61)63(55)64(56)58)66(49-27-35-53(36-28-49)69(7,8)9)50-29-37-54(38-30-50)70(10,11)12/h23-46H,13-22H2,1-12H3.

What are the key properties of 3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine has a molecular weight of 989.70 g/mol, XLogP of 17.80, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58383868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).