1-N,6-N-bis(2,4-difluorophenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine

C46H40F4N2Si2 — CID 58099443

About 1-N,6-N-bis(2,4-difluorophenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(2,4-difluorophenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (PubChem CID 58099443) has the molecular formula C46H40F4N2Si2 and a molecular weight of 753.00 g/mol. Its IUPAC name is 1-N,6-N-bis(2,4-difluorophenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2,4-difluorophenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• PubChem CID: 58099443
• Molecular Formula: C46H40F4N2Si2
• Molecular Weight: 753.00 g/mol
• Exact Mass: 752.27
• IUPAC Name: 1-N,6-N-bis(2,4-difluorophenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• SMILES: C[Si](C)(C)c1ccc(N(c2ccc(F)cc2F)c2ccc3ccc4c(N(c5ccc([Si](C)(C)C)cc5)c5ccc(F)cc5F)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C46H40F4N2Si2/c1-53(2,3)35-17-13-33(14-18-35)51(43-25-11-31(47)27-39(43)49)41-23-9-29-8-22-38-42(24-10-30-7-21-37(41)45(29)46(30)38)52(44-26-12-32(48)28-40(44)50)34-15-19-36(20-16-34)54(4,5)6/h7-28H,1-6H3
• InChIKey: JPQLTFJMOPQZND-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.00
LogP ≤ 5	13.17
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(2,4-difluorophenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2,4-difluorophenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (CID 58099443) is 1-N,6-N-bis(2,4-difluorophenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(2,4-difluorophenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(2,4-difluorophenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is C[Si](C)(C)c1ccc(N(c2ccc(F)cc2F)c2ccc3ccc4c(N(c5ccc([Si](C)(C)C)cc5)c5ccc(F)cc5F)ccc5ccc2c3c54)cc1.

What is the InChIKey of 1-N,6-N-bis(2,4-difluorophenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The InChIKey is JPQLTFJMOPQZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40F4N2Si2/c1-53(2,3)35-17-13-33(14-18-35)51(43-25-11-31(47)27-39(43)49)41-23-9-29-8-22-38-42(24-10-30-7-21-37(41)45(29)46(30)38)52(44-26-12-32(48)28-40(44)50)34-15-19-36(20-16-34)54(4,5)6/h7-28H,1-6H3.

What are the key properties of 1-N,6-N-bis(2,4-difluorophenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

1-N,6-N-bis(2,4-difluorophenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine has a molecular weight of 753.00 g/mol, XLogP of 13.17, 8 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(2,4-difluorophenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58099443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).