1-N,6-N-bis[2,5-difluoro-4-(3-methylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine

C60H52F4N2Si2 — CID 58099485

About 1-N,6-N-bis[2,5-difluoro-4-(3-methylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine

1-N,6-N-bis[2,5-difluoro-4-(3-methylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (PubChem CID 58099485) has the molecular formula C60H52F4N2Si2 and a molecular weight of 933.25 g/mol. Its IUPAC name is 1-N,6-N-bis[2,5-difluoro-4-(3-methylphenyl)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-(3-methylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• PubChem CID: 58099485
• Molecular Formula: C60H52F4N2Si2
• Molecular Weight: 933.25 g/mol
• Exact Mass: 932.36
• IUPAC Name: 1-N,6-N-bis[2,5-difluoro-4-(3-methylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• SMILES: Cc1cccc(-c2cc(F)c(N(c3ccc([Si](C)(C)C)cc3)c3ccc4ccc5c(N(c6ccc([Si](C)(C)C)cc6)c6cc(F)c(-c7cccc(C)c7)cc6F)ccc6ccc3c4c65)cc2F)c1
• InChI: InChI=1S/C60H52F4N2Si2/c1-37-11-9-13-41(31-37)49-33-53(63)57(35-51(49)61)65(43-19-23-45(24-20-43)67(3,4)5)55-29-17-39-16-28-48-56(30-18-40-15-27-47(55)59(39)60(40)48)66(44-21-25-46(26-22-44)68(6,7)8)58-36-52(62)50(34-54(58)64)42-14-10-12-38(2)32-42/h9-36H,1-8H3
• InChIKey: IYOGDTPFKAVWLS-UHFFFAOYSA-N
• XLogP: 17.12
• 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	933.25
LogP ≤ 5	17.12
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-(3-methylphenyl)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-(3-methylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (CID 58099485) is 1-N,6-N-bis[2,5-difluoro-4-(3-methylphenyl)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-(3-methylphenyl)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-(3-methylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is Cc1cccc(-c2cc(F)c(N(c3ccc([Si](C)(C)C)cc3)c3ccc4ccc5c(N(c6ccc([Si](C)(C)C)cc6)c6cc(F)c(-c7cccc(C)c7)cc6F)ccc6ccc3c4c65)cc2F)c1.

What is the InChIKey of 1-N,6-N-bis[2,5-difluoro-4-(3-methylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The InChIKey is IYOGDTPFKAVWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52F4N2Si2/c1-37-11-9-13-41(31-37)49-33-53(63)57(35-51(49)61)65(43-19-23-45(24-20-43)67(3,4)5)55-29-17-39-16-28-48-56(30-18-40-15-27-47(55)59(39)60(40)48)66(44-21-25-46(26-22-44)68(6,7)8)58-36-52(62)50(34-54(58)64)42-14-10-12-38(2)32-42/h9-36H,1-8H3.

What are the key properties of 1-N,6-N-bis[2,5-difluoro-4-(3-methylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

1-N,6-N-bis[2,5-difluoro-4-(3-methylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine has a molecular weight of 933.25 g/mol, XLogP of 17.12, 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[2,5-difluoro-4-(3-methylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58099485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).