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

C60H46F10N2Si2 — CID 58099431

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

1-N,6-N-bis[2,4-difluoro-5-[3-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (PubChem CID 58099431) has the molecular formula C60H46F10N2Si2 and a molecular weight of 1041.19 g/mol. Its IUPAC name is 1-N,6-N-bis[2,4-difluoro-5-[3-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2,4-difluoro-5-[3-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• PubChem CID: 58099431
• Molecular Formula: C60H46F10N2Si2
• Molecular Weight: 1041.19 g/mol
• Exact Mass: 1040.30
• IUPAC Name: 1-N,6-N-bis[2,4-difluoro-5-[3-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• SMILES: C[Si](C)(C)c1ccc(N(c2cc(-c3cccc(C(F)(F)F)c3)c(F)cc2F)c2ccc3ccc4c(N(c5ccc([Si](C)(C)C)cc5)c5cc(-c6cccc(C(F)(F)F)c6)c(F)cc5F)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C60H46F10N2Si2/c1-73(2,3)43-21-17-41(18-22-43)71(55-31-47(49(61)33-51(55)63)37-9-7-11-39(29-37)59(65,66)67)53-27-15-35-14-26-46-54(28-16-36-13-25-45(53)57(35)58(36)46)72(42-19-23-44(24-20-42)74(4,5)6)56-32-48(50(62)34-52(56)64)38-10-8-12-40(30-38)60(68,69)70/h7-34H,1-6H3
• InChIKey: XNCKNINXGQLYPP-UHFFFAOYSA-N
• XLogP: 18.54
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.19
LogP ≤ 5	18.54
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-difluoro-5-[3-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[2,4-difluoro-5-[3-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (CID 58099431) is 1-N,6-N-bis[2,4-difluoro-5-[3-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[2,4-difluoro-5-[3-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[2,4-difluoro-5-[3-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is C[Si](C)(C)c1ccc(N(c2cc(-c3cccc(C(F)(F)F)c3)c(F)cc2F)c2ccc3ccc4c(N(c5ccc([Si](C)(C)C)cc5)c5cc(-c6cccc(C(F)(F)F)c6)c(F)cc5F)ccc5ccc2c3c54)cc1.

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

The InChIKey is XNCKNINXGQLYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46F10N2Si2/c1-73(2,3)43-21-17-41(18-22-43)71(55-31-47(49(61)33-51(55)63)37-9-7-11-39(29-37)59(65,66)67)53-27-15-35-14-26-46-54(28-16-36-13-25-45(53)57(35)58(36)46)72(42-19-23-44(24-20-42)74(4,5)6)56-32-48(50(62)34-52(56)64)38-10-8-12-40(30-38)60(68,69)70/h7-34H,1-6H3.

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

1-N,6-N-bis[2,4-difluoro-5-[3-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine has a molecular weight of 1041.19 g/mol, XLogP of 18.54, 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[2,4-difluoro-5-[3-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58099431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).