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

C88H82F2N2Si4 — CID 59357645

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

1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine (PubChem CID 59357645) has the molecular formula C88H82F2N2Si4 and a molecular weight of 1317.98 g/mol. Its IUPAC name is 1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine
• PubChem CID: 59357645
• Molecular Formula: C88H82F2N2Si4
• Molecular Weight: 1317.98 g/mol
• Exact Mass: 1316.55
• IUPAC Name: 1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine
• SMILES: C[Si](C)(C)c1ccc(-c2cc(F)c(N(c3ccccc3-c3ccccc3)c3ccc4ccc5c(N(c6ccccc6-c6ccccc6)c6c(F)cc(-c7ccc([Si](C)(C)C)cc7)cc6-c6ccc([Si](C)(C)C)cc6)ccc6ccc3c4c65)c(-c3ccc([Si](C)(C)C)cc3)c2)cc1
• InChI: InChI=1S/C88H82F2N2Si4/c1-93(2,3)69-43-31-59(32-44-69)67-55-77(63-35-47-71(48-36-63)95(7,8)9)87(79(89)57-67)91(81-29-21-19-27-73(81)61-23-15-13-16-24-61)83-53-41-65-40-52-76-84(54-42-66-39-51-75(83)85(65)86(66)76)92(82-30-22-20-28-74(82)62-25-17-14-18-26-62)88-78(64-37-49-72(50-38-64)96(10,11)12)56-68(58-80(88)90)60-33-45-70(46-34-60)94(4,5)6/h13-58H,1-12H3
• InChIKey: IDHWHGDTOGDJNF-UHFFFAOYSA-N
• XLogP: 23.98
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1317.98
LogP ≤ 5	23.98
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-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine (CID 59357645) is 1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine is C[Si](C)(C)c1ccc(-c2cc(F)c(N(c3ccccc3-c3ccccc3)c3ccc4ccc5c(N(c6ccccc6-c6ccccc6)c6c(F)cc(-c7ccc([Si](C)(C)C)cc7)cc6-c6ccc([Si](C)(C)C)cc6)ccc6ccc3c4c65)c(-c3ccc([Si](C)(C)C)cc3)c2)cc1.

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

The InChIKey is IDHWHGDTOGDJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H82F2N2Si4/c1-93(2,3)69-43-31-59(32-44-69)67-55-77(63-35-47-71(48-36-63)95(7,8)9)87(79(89)57-67)91(81-29-21-19-27-73(81)61-23-15-13-16-24-61)83-53-41-65-40-52-76-84(54-42-66-39-51-75(83)85(65)86(66)76)92(82-30-22-20-28-74(82)62-25-17-14-18-26-62)88-78(64-37-49-72(50-38-64)96(10,11)12)56-68(58-80(88)90)60-33-45-70(46-34-60)94(4,5)6/h13-58H,1-12H3.

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

1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine has a molecular weight of 1317.98 g/mol, XLogP of 23.98, 16 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-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59357645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).