1-N,6-N-bis[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine

C64H64F4N2Si4 — CID 58099437

About 1-N,6-N-bis[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine

1-N,6-N-bis[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (PubChem CID 58099437) has the molecular formula C64H64F4N2Si4 and a molecular weight of 1049.57 g/mol. Its IUPAC name is 1-N,6-N-bis[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• PubChem CID: 58099437
• Molecular Formula: C64H64F4N2Si4
• Molecular Weight: 1049.57 g/mol
• Exact Mass: 1048.41
• IUPAC Name: 1-N,6-N-bis[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• SMILES: C[Si](C)(C)c1ccc(-c2cc(F)c(N(c3ccc([Si](C)(C)C)cc3)c3ccc4ccc5c(N(c6ccc([Si](C)(C)C)cc6)c6cc(F)c(-c7ccc([Si](C)(C)C)cc7)cc6F)ccc6ccc3c4c65)cc2F)cc1
• InChI: InChI=1S/C64H64F4N2Si4/c1-71(2,3)47-25-13-41(14-26-47)53-37-57(67)61(39-55(53)65)69(45-21-29-49(30-22-45)73(7,8)9)59-35-19-43-18-34-52-60(36-20-44-17-33-51(59)63(43)64(44)52)70(46-23-31-50(32-24-46)74(10,11)12)62-40-56(66)54(38-58(62)68)42-15-27-48(28-16-42)72(4,5)6/h13-40H,1-12H3
• InChIKey: RKIOXMLAZOBIKJ-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.57
LogP ≤ 5	17.59
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[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (CID 58099437) is 1-N,6-N-bis[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is C[Si](C)(C)c1ccc(-c2cc(F)c(N(c3ccc([Si](C)(C)C)cc3)c3ccc4ccc5c(N(c6ccc([Si](C)(C)C)cc6)c6cc(F)c(-c7ccc([Si](C)(C)C)cc7)cc6F)ccc6ccc3c4c65)cc2F)cc1.

What is the InChIKey of 1-N,6-N-bis[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The InChIKey is RKIOXMLAZOBIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64F4N2Si4/c1-71(2,3)47-25-13-41(14-26-47)53-37-57(67)61(39-55(53)65)69(45-21-29-49(30-22-45)73(7,8)9)59-35-19-43-18-34-52-60(36-20-44-17-33-51(59)63(43)64(44)52)70(46-23-31-50(32-24-46)74(10,11)12)62-40-56(66)54(38-58(62)68)42-15-27-48(28-16-42)72(4,5)6/h13-40H,1-12H3.

What are the key properties of 1-N,6-N-bis[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

1-N,6-N-bis[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine has a molecular weight of 1049.57 g/mol, XLogP of 17.59, 12 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[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58099437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).