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

C62H56F4N2Si2 — CID 58099470

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

1-N,6-N-bis[2-(2,6-dimethylphenyl)-4,6-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (PubChem CID 58099470) has the molecular formula C62H56F4N2Si2 and a molecular weight of 961.31 g/mol. Its IUPAC name is 1-N,6-N-bis[2-(2,6-dimethylphenyl)-4,6-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2-(2,6-dimethylphenyl)-4,6-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• PubChem CID: 58099470
• Molecular Formula: C62H56F4N2Si2
• Molecular Weight: 961.31 g/mol
• Exact Mass: 960.39
• IUPAC Name: 1-N,6-N-bis[2-(2,6-dimethylphenyl)-4,6-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
• SMILES: Cc1cccc(C)c1-c1cc(F)cc(F)c1N(c1ccc([Si](C)(C)C)cc1)c1ccc2ccc3c(N(c4ccc([Si](C)(C)C)cc4)c4c(F)cc(F)cc4-c4c(C)cccc4C)ccc4ccc1c2c43
• InChI: InChI=1S/C62H56F4N2Si2/c1-37-13-11-14-38(2)57(37)51-33-43(63)35-53(65)61(51)67(45-21-25-47(26-22-45)69(5,6)7)55-31-19-41-18-30-50-56(32-20-42-17-29-49(55)59(41)60(42)50)68(46-23-27-48(28-24-46)70(8,9)10)62-52(34-44(64)36-54(62)66)58-39(3)15-12-16-40(58)4/h11-36H,1-10H3
• InChIKey: ABTPJPMRTHBIJW-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.31
LogP ≤ 5	17.74
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-(2,6-dimethylphenyl)-4,6-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[2-(2,6-dimethylphenyl)-4,6-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine (CID 58099470) is 1-N,6-N-bis[2-(2,6-dimethylphenyl)-4,6-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-bis[2-(2,6-dimethylphenyl)-4,6-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is Cc1cccc(C)c1-c1cc(F)cc(F)c1N(c1ccc([Si](C)(C)C)cc1)c1ccc2ccc3c(N(c4ccc([Si](C)(C)C)cc4)c4c(F)cc(F)cc4-c4c(C)cccc4C)ccc4ccc1c2c43.

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

The InChIKey is ABTPJPMRTHBIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56F4N2Si2/c1-37-13-11-14-38(2)57(37)51-33-43(63)35-53(65)61(51)67(45-21-25-47(26-22-45)69(5,6)7)55-31-19-41-18-30-50-56(32-20-42-17-29-49(55)59(41)60(42)50)68(46-23-27-48(28-24-46)70(8,9)10)62-52(34-44(64)36-54(62)66)58-39(3)15-12-16-40(58)4/h11-36H,1-10H3.

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

1-N,6-N-bis[2-(2,6-dimethylphenyl)-4,6-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine has a molecular weight of 961.31 g/mol, XLogP of 17.74, 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-(2,6-dimethylphenyl)-4,6-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58099470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).